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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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).