cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C17H21F2NO4 — CID 58259539

IUPACcis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(F)(F)CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21F2NO4/c1-2-23-15(21)13-10-17(18,19)9-8-14(13)20-16(22)24-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyPADWKSMTWQLXIL-UONOGXRCSA-N
MW341.35 g/mol
LogP3.28
Rot. Bonds5

About cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 58259539) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID58259539
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Namecis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(F)(F)CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21F2NO4/c1-2-23-15(21)13-10-17(18,19)9-8-14(13)20-16(22)24-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyPADWKSMTWQLXIL-UONOGXRCSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate
CID 169260932
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
CID 132849502
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
CID 87300783
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 58259539) is cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CC(F)(F)CC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is PADWKSMTWQLXIL-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-2-23-15(21)13-10-17(18,19)9-8-14(13)20-16(22)24-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,20,22)/t13-,14+/m0/s1.
What are the key properties of cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 58259539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).