tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate

C14H21NO3 — CID 2733675

IUPACtert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyLDKDMDVMMCXTMO-LBPRGKRZSA-N
MW251.33 g/mol
LogP2.11
Rot. Bonds4

About tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate (PubChem CID 2733675) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
PubChem CID2733675
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyLDKDMDVMMCXTMO-LBPRGKRZSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
(R)-4-Benzyl-2-oxazolidinone
CID 2734969
ethyl N-(2-phenylethyl)carbamate
CID 247630
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
N-carbobenzoxy-L-phenylalanilol
CID 853481
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
tert-Butyl {(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl}carbamate
CID 9813904
Carbamic acid, N-(1-benzyl-2-hydroxyethyl)-, benzyl ester
CID 52361
(2S)-2-((ethoxycarbonyl)amino)-3-phenylpropanoic acid
CID 2817957
(S)-4-Benzyl-2-oxazolidinone
CID 736225
benzyl N-((2S)-1-hydroxybutan-2-yl)carbamate
CID 10263004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate (CID 2733675) is tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The InChIKey is LDKDMDVMMCXTMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 2733675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).