tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C15H21NO4 — CID 11196731

IUPACtert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)COCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-13(9-17)11-19-10-12-7-5-4-6-8-12/h4-9,13H,10-11H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKeySYUMPFHICOKGEB-CYBMUJFWSA-N
MW279.34 g/mol
LogP2.30
Rot. Bonds6

About tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 11196731) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID11196731
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)COCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-13(9-17)11-19-10-12-7-5-4-6-8-12/h4-9,13H,10-11H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKeySYUMPFHICOKGEB-CYBMUJFWSA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyloxycarbonylglycine
CID 14349
N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-carbobenzyloxyalanine
CID 736104
N-Carbobenzyloxy-D-serine-beta-lactone
CID 489183
N-Carbobenzoyl-DL-valine
CID 97743
Benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 562178
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
N-Cbz-d-alanine
CID 70832
N-(Benzyloxycarbonyl)-L-serine
CID 100310
benzyl N-(2-oxooxolan-3-yl)carbamate
CID 301122
L-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 90234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 11196731) is tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)COCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is SYUMPFHICOKGEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-13(9-17)11-19-10-12-7-5-4-6-8-12/h4-9,13H,10-11H2,1-3H3,(H,16,18)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 11196731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).