tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

C26H42N2O7 — CID 59223750

IUPACtert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOCCCOc1cc(C(=O)N(C(C)C)C2C[C@H](CO)CN(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C26H42N2O7/c1-18(2)28(21-13-19(17-29)15-27(16-21)25(31)35-26(3,4)5)24(30)20-9-10-22(33-7)23(14-20)34-12-8-11-32-6/h9-10,14,18-19,21,29H,8,11-13,15-17H2,1-7H3/t19-,21?/m0/s1
InChIKeyIKWLUIMQLQPRBN-ZQRQZVKFSA-N
MW494.63 g/mol
LogP3.58
Rot. Bonds10

About tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 59223750) has the molecular formula C26H42N2O7 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID59223750
Molecular FormulaC26H42N2O7
Molecular Weight494.63 g/mol
Exact Mass494.30
IUPAC Nametert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOCCCOc1cc(C(=O)N(C(C)C)C2C[C@H](CO)CN(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C26H42N2O7/c1-18(2)28(21-13-19(17-29)15-27(16-21)25(31)35-26(3,4)5)24(30)20-9-10-22(33-7)23(14-20)34-12-8-11-32-6/h9-10,14,18-19,21,29H,8,11-13,15-17H2,1-7H3/t19-,21?/m0/s1
InChIKeyIKWLUIMQLQPRBN-ZQRQZVKFSA-N
XLogP3.58
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
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,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate
CID 59224090
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 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate
CID 70954339
tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-4-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223963
tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 59272090
tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 59272060
tert-butyl (3R,4S)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68713118
tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70954221
tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 68616633
tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223926
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 59223750) is tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is COCCCOc1cc(C(=O)N(C(C)C)C2C[C@H](CO)CN(C(=O)OC(C)(C)C)C2)ccc1OC.
What is the InChIKey of tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is IKWLUIMQLQPRBN-ZQRQZVKFSA-N. The full InChI is InChI=1S/C26H42N2O7/c1-18(2)28(21-13-19(17-29)15-27(16-21)25(31)35-26(3,4)5)24(30)20-9-10-22(33-7)23(14-20)34-12-8-11-32-6/h9-10,14,18-19,21,29H,8,11-13,15-17H2,1-7H3/t19-,21?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59223750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).