butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate

C18H25NO4 — CID 91699746

IUPACbutyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCOC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C18H25NO4/c1-2-3-13-22-16(20)18(11-7-8-12-18)19-17(21)23-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,19,21)
InChIKeyCXNBXRAWINAMNA-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.57
Rot. Bonds7

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

butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate (PubChem CID 91699746) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
PubChem CID91699746
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebutyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
SMILESCCCCOC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C18H25NO4/c1-2-3-13-22-16(20)18(11-7-8-12-18)19-17(21)23-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,19,21)
InChIKeyCXNBXRAWINAMNA-UHFFFAOYSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.57
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 butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate?
The IUPAC name of butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate (CID 91699746) is butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate?
The canonical SMILES for butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate is CCCCOC(=O)C1(NC(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate?
The InChIKey is CXNBXRAWINAMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-3-13-22-16(20)18(11-7-8-12-18)19-17(21)23-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,19,21).
What are the key properties of butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate?
butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 91699746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).