methyl 3-amino-3-chlorobutanoate

C5H10ClNO2 — CID 174994558

IUPACmethyl 3-amino-3-chlorobutanoate
SMILESCOC(=O)CC(C)(N)Cl
InChIInChI=1S/C5H10ClNO2/c1-5(6,7)3-4(8)9-2/h3,7H2,1-2H3
InChIKeyDCXAHHOYTFALPN-UHFFFAOYSA-N
MW151.59 g/mol
LogP0.46
Rot. Bonds2

About methyl 3-amino-3-chlorobutanoate

methyl 3-amino-3-chlorobutanoate (PubChem CID 174994558) has the molecular formula C5H10ClNO2 and a molecular weight of 151.59 g/mol. Its IUPAC name is methyl 3-amino-3-chlorobutanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-chlorobutanoate
PubChem CID174994558
Molecular FormulaC5H10ClNO2
Molecular Weight151.59 g/mol
Exact Mass151.04
IUPAC Namemethyl 3-amino-3-chlorobutanoate
SMILESCOC(=O)CC(C)(N)Cl
InChIInChI=1S/C5H10ClNO2/c1-5(6,7)3-4(8)9-2/h3,7H2,1-2H3
InChIKeyDCXAHHOYTFALPN-UHFFFAOYSA-N
XLogP0.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.59
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3-amino-3-(4-methoxyphenyl)butanoate
CID 79848680
methyl (3S)-3-amino-3-pyridin-4-ylbutanoate
CID 97049448
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3-methyl-3-nitrosobutanoate
CID 552574
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848368
(2R)-2-amino-2-formyl-4-methoxy-4-oxobutanoic acid
CID 57247380
methyl 3,3-diethoxybutanoate
CID 176648277
methyl 4-amino-3-(2-chlorophenyl)-3,4-dimethylpentanoate
CID 66096712
methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate
CID 12662493
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-chlorobutanoate?
The IUPAC name of methyl 3-amino-3-chlorobutanoate (CID 174994558) is methyl 3-amino-3-chlorobutanoate.
What is the SMILES notation for methyl 3-amino-3-chlorobutanoate?
The canonical SMILES for methyl 3-amino-3-chlorobutanoate is COC(=O)CC(C)(N)Cl.
What is the InChIKey of methyl 3-amino-3-chlorobutanoate?
The InChIKey is DCXAHHOYTFALPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO2/c1-5(6,7)3-4(8)9-2/h3,7H2,1-2H3.
What are the key properties of methyl 3-amino-3-chlorobutanoate?
methyl 3-amino-3-chlorobutanoate has a molecular weight of 151.59 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-chlorobutanoate is sourced from PubChem (CID 174994558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).