methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride

C12H25ClN2O3 — CID 120961810

IUPACmethyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride
SMILESCOC(=O)C(C)(C)CCNCC1CNCC1O.Cl
InChIInChI=1S/C12H24N2O3.ClH/c1-12(2,11(16)17-3)4-5-13-6-9-7-14-8-10(9)15;/h9-10,13-15H,4-8H2,1-3H3;1H
InChIKeyXGGMAZCDMKMJDE-UHFFFAOYSA-N
MW280.80 g/mol
LogP0.17
Rot. Bonds6

About methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride

methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride (PubChem CID 120961810) has the molecular formula C12H25ClN2O3 and a molecular weight of 280.80 g/mol. Its IUPAC name is methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride
PubChem CID120961810
Molecular FormulaC12H25ClN2O3
Molecular Weight280.80 g/mol
Exact Mass280.16
IUPAC Namemethyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride
SMILESCOC(=O)C(C)(C)CCNCC1CNCC1O.Cl
InChIInChI=1S/C12H24N2O3.ClH/c1-12(2,11(16)17-3)4-5-13-6-9-7-14-8-10(9)15;/h9-10,13-15H,4-8H2,1-3H3;1H
InChIKeyXGGMAZCDMKMJDE-UHFFFAOYSA-N
XLogP0.17
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,2-dimethylbutanamide
CID 120944272
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-2-(4-methylphenyl)propanamide;hydrochloride
CID 120947292
methyl 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2,2-dimethylbutanoate;hydrochloride
CID 120844726
2,2,2-trifluoro-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]acetamide;hydrochloride
CID 87481313
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,3-dimethylpentanamide
CID 120945743
2-(3,4-dimethoxyphenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide
CID 120943522
3,3,3-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide;hydrochloride
CID 120946312
1-(4-hydroxypyrrolidin-3-yl)propan-2-one
CID 115011520
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 120947870
dimethyl 2,2-dimethylhexanedioate
CID 28400
(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-ol;hydrochloride
CID 121229170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride?
The IUPAC name of methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride (CID 120961810) is methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride?
The canonical SMILES for methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride is COC(=O)C(C)(C)CCNCC1CNCC1O.Cl.
What is the InChIKey of methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride?
The InChIKey is XGGMAZCDMKMJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.ClH/c1-12(2,11(16)17-3)4-5-13-6-9-7-14-8-10(9)15;/h9-10,13-15H,4-8H2,1-3H3;1H.
What are the key properties of methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride?
methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride has a molecular weight of 280.80 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxypyrrolidin-3-yl)methylamino]-2,2-dimethylbutanoate;hydrochloride is sourced from PubChem (CID 120961810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).