tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate

C15H22ClNO3 — CID 21222318

IUPACtert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)C(O)C(N)Cl
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)11(12(18)13(16)17)9-10-7-5-4-6-8-10/h4-8,11-13,18H,9,17H2,1-3H3
InChIKeyFDEMKPDAGFRQTO-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.07
Rot. Bonds5

About tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate

tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate (PubChem CID 21222318) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
PubChem CID21222318
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)C(O)C(N)Cl
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)11(12(18)13(16)17)9-10-7-5-4-6-8-10/h4-8,11-13,18H,9,17H2,1-3H3
InChIKeyFDEMKPDAGFRQTO-UHFFFAOYSA-N
XLogP2.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
CID 57287882
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 140580984
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate?
The IUPAC name of tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate (CID 21222318) is tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)C(O)C(N)Cl.
What is the InChIKey of tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate?
The InChIKey is FDEMKPDAGFRQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(19)11(12(18)13(16)17)9-10-7-5-4-6-8-10/h4-8,11-13,18H,9,17H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate?
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate has a molecular weight of 299.80 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate is sourced from PubChem (CID 21222318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).