tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate

C27H44N2O6 — CID 70954315

IUPACtert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCCc1cc(O)c(OCCCOC)cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H44N2O6/c1-8-11-20-16-23(30)24(34-15-10-14-33-7)17-22(20)25(31)29(19(2)3)21-12-9-13-28(18-21)26(32)35-27(4,5)6/h16-17,19,21,30H,8-15,18H2,1-7H3/t21-/m1/s1
InChIKeyFMPOVVQQFKBMOM-OAQYLSRUSA-N
MW492.66 g/mol
LogP5.01
Rot. Bonds10

About tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 70954315) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID70954315
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Nametert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCCc1cc(O)c(OCCCOC)cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H44N2O6/c1-8-11-20-16-23(30)24(34-15-10-14-33-7)17-22(20)25(31)29(19(2)3)21-12-9-13-28(18-21)26(32)35-27(4,5)6/h16-17,19,21,30H,8-15,18H2,1-7H3/t21-/m1/s1
InChIKeyFMPOVVQQFKBMOM-OAQYLSRUSA-N
XLogP5.01
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534
tert-butyl (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
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-[[3-(3-methoxypropoxy)-4-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223963
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
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-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 59223824
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
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-[[(2R)-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91336500
tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331374

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 70954315) is tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate is CCCc1cc(O)c(OCCCOC)cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is FMPOVVQQFKBMOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-8-11-20-16-23(30)24(34-15-10-14-33-7)17-22(20)25(31)29(19(2)3)21-12-9-13-28(18-21)26(32)35-27(4,5)6/h16-17,19,21,30H,8-15,18H2,1-7H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70954315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).