ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate

C20H29NO4 — CID 132606604

IUPACethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate
SMILESCCOC(=O)CCCC1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C20H29NO4/c1-2-24-18(22)12-9-15-20(13-7-4-8-14-20)21-19(23)25-16-17-10-5-3-6-11-17/h3,5-6,10-11H,2,4,7-9,12-16H2,1H3,(H,21,23)
InChIKeyKGHXWTYCBMMBDM-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.35
Rot. Bonds8

About ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate

ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate (PubChem CID 132606604) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate
PubChem CID132606604
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Nameethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate
SMILESCCOC(=O)CCCC1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C20H29NO4/c1-2-24-18(22)12-9-15-20(13-7-4-8-14-20)21-19(23)25-16-17-10-5-3-6-11-17/h3,5-6,10-11H,2,4,7-9,12-16H2,1H3,(H,21,23)
InChIKeyKGHXWTYCBMMBDM-UHFFFAOYSA-N
XLogP4.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(((Benzyloxy)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid
CID 285247
Tert-butyl 5-(((benzyloxy)carbonyl)amino)pentanoate
CID 10638439
methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11727164
Tert-butyl 4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 3543362
benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate
CID 11750240
ethyl (1R,3S)-3-benzyloxycarbonylaminocyclohexanecarboxylate
CID 68101877
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 101254039
ethyl (2R,4R,5R)-6-cyclohexyl-3,3-difluoro-4-iodo-2-(2-methylpropyl)-5-(phenylmethoxycarbonylamino)hexanoate
CID 14681394
2,2,2-Trifluoroethyl 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 57909392
Methyl 1-(((benzyloxy)carbonyl)amino)-4,4-difluorocyclohexane-1-carboxylate
CID 59718816
2-(1-{[(Benzyloxy)carbonyl]amino}-4,4-difluorocyclohexyl)acetic acid
CID 66926920
benzyl N-(1-carbonofluoridoylcyclohexyl)carbamate
CID 87402353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate?
The IUPAC name of ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate (CID 132606604) is ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate.
What is the SMILES notation for ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate?
The canonical SMILES for ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate is CCOC(=O)CCCC1(NC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate?
The InChIKey is KGHXWTYCBMMBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-2-24-18(22)12-9-15-20(13-7-4-8-14-20)21-19(23)25-16-17-10-5-3-6-11-17/h3,5-6,10-11H,2,4,7-9,12-16H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate?
ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate has a molecular weight of 347.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(phenylmethoxycarbonylamino)cyclohexyl]butanoate is sourced from PubChem (CID 132606604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).