tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate

C14H18ClNO3 — CID 20662196

IUPACtert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyCOZIUWDTRVBHAB-LBPRGKRZSA-N
MW283.75 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 20662196) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate
PubChem CID20662196
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Nametert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyCOZIUWDTRVBHAB-LBPRGKRZSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
Boc-homophenylalaninal
CID 10264740
(S)-tert-butyl 2-oxo-1-phenylethylcarbamate
CID 11436272
N-Boc-4-chloro-D-phenylalanine
CID 7018791
tert-butyl N-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7020444
((S)-1-Formyl-4-phenyl-butyl)-carbamic acid tert-butyl ester
CID 44326910
((S)-1-Formyl-pentyl)-carbamic acid 2-(4-chloro-phenyl)-1,1-dimethyl-ethyl ester
CID 44343007
((S)-1-Formyl-pentyl)-carbamic acid 2-(2-chloro-phenyl)-1,1-dimethyl-ethyl ester
CID 44343068
1,1-Dimethylethyl N-[1-(4-chlorobenzoyl)-2-methylpropyl]carbamate
CID 70684697
4-(4-chlorophenyl)-N-ethyl-2-oxobutanamide
CID 156011296
tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 162645342
Ethyl 2-[2-(4-chlorophenyl)acetamido]acetate
CID 1905085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate (CID 20662196) is tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is COZIUWDTRVBHAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,18)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 283.75 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20662196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).