heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate

C21H31NO4 — CID 91699748

IUPACheptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCOC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C21H31NO4/c1-2-3-4-5-11-16-25-19(23)21(14-9-10-15-21)22-20(24)26-17-18-12-7-6-8-13-18/h6-8,12-13H,2-5,9-11,14-17H2,1H3,(H,22,24)
InChIKeyMVWADUBESNPWLE-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.74
Rot. Bonds10

About heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate

heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91699748) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91699748
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameheptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCCCCOC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C21H31NO4/c1-2-3-4-5-11-16-25-19(23)21(14-9-10-15-21)22-20(24)26-17-18-12-7-6-8-13-18/h6-8,12-13H,2-5,9-11,14-17H2,1H3,(H,22,24)
InChIKeyMVWADUBESNPWLE-UHFFFAOYSA-N
XLogP4.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid
CID 246673
N-((Benzyloxy)carbonyl)-2-methylalanine
CID 294936
N-[(Phenylmethoxy)carbonyl]-L-isoleucine
CID 2724772
Boc-Lys(Z)-OH
CID 2724765
N-((Phenylmethoxy)carbonyl)-D-phenylalanine ethenyl ester
CID 47328
N-Benzyloxycarbonyl-DL-phenylalanine vinyl ester
CID 47329
Leucine, N-carboxy-, N-benzyl 1-(1,2-dibromoethyl) ester, L-
CID 174025
Leucine, N-carboxy-, N-benzyl 1-vinyl ester
CID 3048969
N-benzyloxycarbonyl-L-isoleucine
CID 102945

Frequently Asked Questions

What is the IUPAC name of heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate (CID 91699748) is heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate is CCCCCCCOC(=O)C1(NC(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is MVWADUBESNPWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-2-3-4-5-11-16-25-19(23)21(14-9-10-15-21)22-20(24)26-17-18-12-7-6-8-13-18/h6-8,12-13H,2-5,9-11,14-17H2,1H3,(H,22,24).
What are the key properties of heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate?
heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91699748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).