ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate

C21H31NO4 — CID 134845937

IUPACethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate
SMILESCCOC(=O)CCCCC1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C21H31NO4/c1-2-25-19(23)13-7-10-16-21(14-8-4-9-15-21)22-20(24)26-17-18-11-5-3-6-12-18/h3,5-6,11-12H,2,4,7-10,13-17H2,1H3,(H,22,24)
InChIKeySSHJDYXMZRKZCE-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.74
Rot. Bonds9

About ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate

ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate (PubChem CID 134845937) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate
PubChem CID134845937
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate
SMILESCCOC(=O)CCCCC1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C21H31NO4/c1-2-25-19(23)13-7-10-16-21(14-8-4-9-15-21)22-20(24)26-17-18-11-5-3-6-12-18/h3,5-6,11-12H,2,4,7-10,13-17H2,1H3,(H,22,24)
InChIKeySSHJDYXMZRKZCE-UHFFFAOYSA-N
XLogP4.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

CID 16218812
CID 16218812
CID 34309
CID 34309
CID 7021150
CID 7021150
CID 47328
CID 47328
CID 47329
CID 47329
CID 3723035
CID 3723035
CID 11121331
CID 11121331
CID 23622137
CID 23622137
CID 13968704
CID 13968704
CID 14393167
CID 14393167
CID 85910348
CID 85910348
CID 85910358
CID 85910358

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate?
The IUPAC name of ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate (CID 134845937) is ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate.
What is the SMILES notation for ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate?
The canonical SMILES for ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate is CCOC(=O)CCCCC1(NC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate?
The InChIKey is SSHJDYXMZRKZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-2-25-19(23)13-7-10-16-21(14-8-4-9-15-21)22-20(24)26-17-18-11-5-3-6-12-18/h3,5-6,11-12H,2,4,7-10,13-17H2,1H3,(H,22,24).
What are the key properties of ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate?
ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate has a molecular weight of 361.48 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(phenylmethoxycarbonylamino)cyclohexyl]pentanoate is sourced from PubChem (CID 134845937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).