tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

C39H56FN3O7 — CID 143814258

IUPACtert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCc1cc(-c2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)ccc2F)c(OCCCOC)cc1C(=O)N(C(C)C)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C39H56FN3O7/c1-10-28-19-33(32-20-29(14-15-34(32)40)36(44)42-22-26(4)49-27(5)23-42)35(48-18-12-17-47-9)21-31(28)37(45)43(25(2)3)30-13-11-16-41(24-30)38(46)50-39(6,7)8/h14-15,19-21,25-27,30H,10-13,16-18,22-24H2,1-9H3/t26-,27+,30?
InChIKeyMZFYIZJJTYRBIV-OIVJHPRHSA-N
MW697.89 g/mol
LogP6.97
Rot. Bonds11

About tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 143814258) has the molecular formula C39H56FN3O7 and a molecular weight of 697.89 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID143814258
Molecular FormulaC39H56FN3O7
Molecular Weight697.89 g/mol
Exact Mass697.41
IUPAC Nametert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCc1cc(-c2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)ccc2F)c(OCCCOC)cc1C(=O)N(C(C)C)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C39H56FN3O7/c1-10-28-19-33(32-20-29(14-15-34(32)40)36(44)42-22-26(4)49-27(5)23-42)35(48-18-12-17-47-9)21-31(28)37(45)43(25(2)3)30-13-11-16-41(24-30)38(46)50-39(6,7)8/h14-15,19-21,25-27,30H,10-13,16-18,22-24H2,1-9H3/t26-,27+,30?
InChIKeyMZFYIZJJTYRBIV-OIVJHPRHSA-N
XLogP6.97
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.89
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70954315
tert-butyl (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534
tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-4-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223963
N-[6-[2-[cyclopropyl(oxan-4-ylmethyl)amino]ethyl]piperidin-3-yl]-4-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-fluorophenyl]-5-(3-methoxypropoxy)-N-propan-2-yl-2-propylbenzamide
CID 42635377
tert-butyl (3R)-3-[[4-cyclohexyloxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-hydroxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 159393576
tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride
CID 159549177
diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90760197
tert-butyl (3R)-3-[[8-fluoro-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91217068
tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 158834111
tert-butyl (3R)-3-[[(2R)-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91336500
3,5-bis(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide;tert-butyl (3R)-3-[[3,5-bis(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;hydrochloride
CID 158286555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 143814258) is tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is CCc1cc(-c2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)ccc2F)c(OCCCOC)cc1C(=O)N(C(C)C)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is MZFYIZJJTYRBIV-OIVJHPRHSA-N. The full InChI is InChI=1S/C39H56FN3O7/c1-10-28-19-33(32-20-29(14-15-34(32)40)36(44)42-22-26(4)49-27(5)23-42)35(48-18-12-17-47-9)21-31(28)37(45)43(25(2)3)30-13-11-16-41(24-30)38(46)50-39(6,7)8/h14-15,19-21,25-27,30H,10-13,16-18,22-24H2,1-9H3/t26-,27+,30?.
What are the key properties of tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 697.89 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 143814258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).