tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate

C20H25ClN2O3 — CID 118548096

IUPACtert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate
SMILESCOc1cccc([C@H](N)[C@H](NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)23-18(13-8-10-15(21)11-9-13)17(22)14-6-5-7-16(12-14)25-4/h5-12,17-18H,22H2,1-4H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyYWEZXEJOTPGFHF-ZWKOTPCHSA-N
MW376.88 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate

tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate (PubChem CID 118548096) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate
PubChem CID118548096
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Nametert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate
SMILESCOc1cccc([C@H](N)[C@H](NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)23-18(13-8-10-15(21)11-9-13)17(22)14-6-5-7-16(12-14)25-4/h5-12,17-18H,22H2,1-4H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyYWEZXEJOTPGFHF-ZWKOTPCHSA-N
XLogP4.61
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142440889
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[1-[amino-(3-methoxyphenyl)methyl]cyclopropyl]carbamate
CID 115052979
methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74420495
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate (CID 118548096) is tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate is COc1cccc([C@H](N)[C@H](NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)c1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate?
The InChIKey is YWEZXEJOTPGFHF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)23-18(13-8-10-15(21)11-9-13)17(22)14-6-5-7-16(12-14)25-4/h5-12,17-18H,22H2,1-4H3,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate has a molecular weight of 376.88 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 118548096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).