ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate

C24H28BrN3O4 — CID 122181408

IUPACethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C24H28BrN3O4/c1-2-32-23(30)18-9-6-14-28(16-18)22(29)21(15-17-7-4-3-5-8-17)27-24(31)26-20-12-10-19(25)11-13-20/h3-5,7-8,10-13,18,21H,2,6,9,14-16H2,1H3,(H2,26,27,31)/t18?,21-/m0/s1
InChIKeyKDUBRFLCGYSGSC-ZYZRXSCRSA-N
MW502.41 g/mol
LogP3.98
Rot. Bonds7

About ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate

ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate (PubChem CID 122181408) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate
PubChem CID122181408
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Nameethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C24H28BrN3O4/c1-2-32-23(30)18-9-6-14-28(16-18)22(29)21(15-17-7-4-3-5-8-17)27-24(31)26-20-12-10-19(25)11-13-20/h3-5,7-8,10-13,18,21H,2,6,9,14-16H2,1H3,(H2,26,27,31)/t18?,21-/m0/s1
InChIKeyKDUBRFLCGYSGSC-ZYZRXSCRSA-N
XLogP3.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate (CID 122181408) is ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate?
The InChIKey is KDUBRFLCGYSGSC-ZYZRXSCRSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-2-32-23(30)18-9-6-14-28(16-18)22(29)21(15-17-7-4-3-5-8-17)27-24(31)26-20-12-10-19(25)11-13-20/h3-5,7-8,10-13,18,21H,2,6,9,14-16H2,1H3,(H2,26,27,31)/t18?,21-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate?
ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate has a molecular weight of 502.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 122181408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).