benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate

C33H35N3O4 — CID 68957737

IUPACbenzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate
SMILESC[C@H]1CN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC[C@H]1N(C(=O)c1ccco1)c1cccc(N)c1
InChIInChI=1S/C33H35N3O4/c1-24-21-35(22-29(26-12-6-3-7-13-26)33(38)40-23-25-10-4-2-5-11-25)18-17-30(24)36(28-15-8-14-27(34)20-28)32(37)31-16-9-19-39-31/h2-16,19-20,24,29-30H,17-18,21-23,34H2,1H3/t24-,29?,30+/m0/s1
InChIKeyNKRCJAQZKLZDHI-DHSZNAABSA-N
MW537.66 g/mol
LogP5.75
Rot. Bonds9

About benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate

benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate (PubChem CID 68957737) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate
PubChem CID68957737
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Namebenzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate
SMILESC[C@H]1CN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC[C@H]1N(C(=O)c1ccco1)c1cccc(N)c1
InChIInChI=1S/C33H35N3O4/c1-24-21-35(22-29(26-12-6-3-7-13-26)33(38)40-23-25-10-4-2-5-11-25)18-17-30(24)36(28-15-8-14-27(34)20-28)32(37)31-16-9-19-39-31/h2-16,19-20,24,29-30H,17-18,21-23,34H2,1H3/t24-,29?,30+/m0/s1
InChIKeyNKRCJAQZKLZDHI-DHSZNAABSA-N
XLogP5.75
TPSA89.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid
CID 11677570
benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
CID 69084298
N-(3-acetamidophenyl)-N-[(3R,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide;oxalic acid
CID 11620778
benzyl 3-[(3R,4S)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
CID 68963428
methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate
CID 68960301
N-[(3S,4S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-ylfuran-2-carboxamide
CID 54094091
[(1R)-2-[(3S,4S)-3-methyl-4-(N-propanoylanilino)piperidin-1-yl]-1-phenylethyl] propanoate
CID 10002370
N-(3-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide
CID 165361570
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate
CID 81452459
2-methoxy-N-[(3S)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 18602333
3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
CID 64566086

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate?
The IUPAC name of benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate (CID 68957737) is benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate.
What is the SMILES notation for benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate?
The canonical SMILES for benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate is C[C@H]1CN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC[C@H]1N(C(=O)c1ccco1)c1cccc(N)c1.
What is the InChIKey of benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate?
The InChIKey is NKRCJAQZKLZDHI-DHSZNAABSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-24-21-35(22-29(26-12-6-3-7-13-26)33(38)40-23-25-10-4-2-5-11-25)18-17-30(24)36(28-15-8-14-27(34)20-28)32(37)31-16-9-19-39-31/h2-16,19-20,24,29-30H,17-18,21-23,34H2,1H3/t24-,29?,30+/m0/s1.
What are the key properties of benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate?
benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate has a molecular weight of 537.66 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate is sourced from PubChem (CID 68957737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).