methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate

C13H16BrNO2 — CID 69094601

IUPACmethyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CC[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO2/c1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9/h2-5,10H,6-8,15H2,1H3/t10-,13?/m0/s1
InChIKeyDXRSYLNLGBXYNJ-NKUHCKNESA-N
MW298.18 g/mol
LogP2.59
Rot. Bonds2

About methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate

methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate (PubChem CID 69094601) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate
PubChem CID69094601
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CC[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO2/c1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9/h2-5,10H,6-8,15H2,1H3/t10-,13?/m0/s1
InChIKeyDXRSYLNLGBXYNJ-NKUHCKNESA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate (CID 69094601) is methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate is COC(=O)C1(N)CC[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate?
The InChIKey is DXRSYLNLGBXYNJ-NKUHCKNESA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9/h2-5,10H,6-8,15H2,1H3/t10-,13?/m0/s1.
What are the key properties of methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate?
methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 69094601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).