methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate

C21H23NO5 — CID 10737815

IUPACmethyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
SMILESCOC(=O)N[C@](C(=O)OC)(c1ccc(OCc2ccccc2)cc1)C1CC1
InChIInChI=1S/C21H23NO5/c1-25-19(23)21(16-8-9-16,22-20(24)26-2)17-10-12-18(13-11-17)27-14-15-6-4-3-5-7-15/h3-7,10-13,16H,8-9,14H2,1-2H3,(H,22,24)/t21-/m0/s1
InChIKeyCADJJAPILJYXEM-NRFANRHFSA-N
MW369.42 g/mol
LogP3.40
Rot. Bonds7

About methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate

methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate (PubChem CID 10737815) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
PubChem CID10737815
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
SMILESCOC(=O)N[C@](C(=O)OC)(c1ccc(OCc2ccccc2)cc1)C1CC1
InChIInChI=1S/C21H23NO5/c1-25-19(23)21(16-8-9-16,22-20(24)26-2)17-10-12-18(13-11-17)27-14-15-6-4-3-5-7-15/h3-7,10-13,16H,8-9,14H2,1-2H3,(H,22,24)/t21-/m0/s1
InChIKeyCADJJAPILJYXEM-NRFANRHFSA-N
XLogP3.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
methyl 2-cyano-2-cyclopentyl-2-[2-(4-phenylmethoxyphenyl)hydrazinyl]acetate
CID 129170988
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(phenoxymethyl)benzamide
CID 119573755
methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate
CID 58353075
(2S)-2-acetamido-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 57129486
4-phenylmethoxybenzoic acid
CID 68896574
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
N-methyl-4-phenylmethoxybenzamide
CID 2996745
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate?
The IUPAC name of methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate (CID 10737815) is methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate?
The canonical SMILES for methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate is COC(=O)N[C@](C(=O)OC)(c1ccc(OCc2ccccc2)cc1)C1CC1.
What is the InChIKey of methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate?
The InChIKey is CADJJAPILJYXEM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO5/c1-25-19(23)21(16-8-9-16,22-20(24)26-2)17-10-12-18(13-11-17)27-14-15-6-4-3-5-7-15/h3-7,10-13,16H,8-9,14H2,1-2H3,(H,22,24)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate?
methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate has a molecular weight of 369.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclopropyl-2-(methoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 10737815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).