2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid

C16H21NO4 — CID 51341838

IUPAC2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H21NO4/c18-15(19)10-12-6-8-14(9-7-12)17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19)
InChIKeyGKNYYSXDGOGFJC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid

2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid (PubChem CID 51341838) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
PubChem CID51341838
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H21NO4/c18-15(19)10-12-6-8-14(9-7-12)17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19)
InChIKeyGKNYYSXDGOGFJC-UHFFFAOYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Mdl-28170
CID 72430
4-(((Benzyloxy)carbonyl)amino)butanoic acid
CID 21184
Benzyloxycarbonyl-L-phenylalanine
CID 70878
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
N-Carbobenzoyl-DL-valine
CID 97743
Tl-3-093
CID 444425
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
4-(((Benzyloxy)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid
CID 285247
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid (CID 51341838) is 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid is O=C(O)CC1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The InChIKey is GKNYYSXDGOGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(19)10-12-6-8-14(9-7-12)17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19).
What are the key properties of 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 51341838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).