methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate

C17H21F2NO4 — CID 59450007

IUPACmethyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C17H21F2NO4/c1-23-15(21)14(13-7-9-17(18,19)10-8-13)20-16(22)24-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyZBHHGSITIHZZFW-AWEZNQCLSA-N
MW341.35 g/mol
LogP3.28
Rot. Bonds5

About methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate

methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 59450007) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
PubChem CID59450007
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Namemethyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C17H21F2NO4/c1-23-15(21)14(13-7-9-17(18,19)10-8-13)20-16(22)24-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyZBHHGSITIHZZFW-AWEZNQCLSA-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

methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 90299544
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate
CID 171790800
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate
CID 170598554

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate (CID 59450007) is methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is ZBHHGSITIHZZFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-23-15(21)14(13-7-9-17(18,19)10-8-13)20-16(22)24-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate?
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate 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 methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 59450007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).