methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate

C13H19ClN2O2 — CID 97025252

IUPACmethyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate
SMILESCC[C@@](C)(CC(=O)OC)NCc1ccncc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-4-13(2,7-12(17)18-3)16-8-10-5-6-15-9-11(10)14/h5-6,9,16H,4,7-8H2,1-3H3/t13-/m0/s1
InChIKeyUMFWZOSTPZXGKP-ZDUSSCGKSA-N
MW270.76 g/mol
LogP2.56
Rot. Bonds6

About methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate

methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate (PubChem CID 97025252) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate
PubChem CID97025252
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Namemethyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate
SMILESCC[C@@](C)(CC(=O)OC)NCc1ccncc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-4-13(2,7-12(17)18-3)16-8-10-5-6-15-9-11(10)14/h5-6,9,16H,4,7-8H2,1-3H3/t13-/m0/s1
InChIKeyUMFWZOSTPZXGKP-ZDUSSCGKSA-N
XLogP2.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
CID 116588823
methyl (3S)-3-methyl-3-[(1-methylpyrrol-2-yl)methylamino]pentanoate
CID 95972101
(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397
3-methyl-N-[(4-methyl-3-pyridinyl)methyl]pentan-3-amine
CID 103829141
4-chloro-N-(3-methylpentan-3-yl)pyridine-3-carboxamide
CID 103875358
methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
CID 66114393
methyl (3R)-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]pentanoate
CID 97095472
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
N-(1-bromo-2-methylbutan-2-yl)-3-chloropyridine-4-carboxamide
CID 114314442
3-chloro-N-[(3S)-1-hydroxy-3-methylpentan-3-yl]pyridine-4-carboxamide
CID 97340426
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
methyl 3-(3-ethyl-4-pyridinyl)propanoate
CID 174235269

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate (CID 97025252) is methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate is CC[C@@](C)(CC(=O)OC)NCc1ccncc1Cl.
What is the InChIKey of methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate?
The InChIKey is UMFWZOSTPZXGKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-4-13(2,7-12(17)18-3)16-8-10-5-6-15-9-11(10)14/h5-6,9,16H,4,7-8H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate?
methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate has a molecular weight of 270.76 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 97025252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).