(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid

C20H31ClN2O6 — CID 69063680

IUPAC(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
SMILESCc1cccc(CN(CC(C)C)[C@@H]2CCNC2)c1Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H25ClN2.C4H6O6/c1-12(2)10-19(15-7-8-18-9-15)11-14-6-4-5-13(3)16(14)17;5-1(3(7)8)2(6)4(9)10/h4-6,12,15,18H,7-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;/m1./s1
InChIKeyDMXOFTFQLNZUSW-XFULWGLBSA-N
MW430.93 g/mol
LogP1.35
Rot. Bonds8

About (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid

(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid (PubChem CID 69063680) has the molecular formula C20H31ClN2O6 and a molecular weight of 430.93 g/mol. Its IUPAC name is (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
PubChem CID69063680
Molecular FormulaC20H31ClN2O6
Molecular Weight430.93 g/mol
Exact Mass430.19
IUPAC Name(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
SMILESCc1cccc(CN(CC(C)C)[C@@H]2CCNC2)c1Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H25ClN2.C4H6O6/c1-12(2)10-19(15-7-8-18-9-15)11-14-6-4-5-13(3)16(14)17;5-1(3(7)8)2(6)4(9)10/h4-6,12,15,18H,7-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;/m1./s1
InChIKeyDMXOFTFQLNZUSW-XFULWGLBSA-N
XLogP1.35
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69063709
1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
CID 69059048
2-chloro-3-methyl-N-(2-methylpropyl)-N-pyrrolidin-3-ylbenzamide
CID 72810882
but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
CID 69062038
N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062877
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69068779
but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 69059391
1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid
CID 69060498
(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69063793
N-(2-methylpropyl)-N-[(2-phenylphenyl)methyl]piperidin-4-amine
CID 58624386
3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82327858
N-[(2,3-dichlorophenyl)methyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 11587945

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid (CID 69063680) is (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid is Cc1cccc(CN(CC(C)C)[C@@H]2CCNC2)c1Cl.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is DMXOFTFQLNZUSW-XFULWGLBSA-N. The full InChI is InChI=1S/C16H25ClN2.C4H6O6/c1-12(2)10-19(15-7-8-18-9-15)11-14-6-4-5-13(3)16(14)17;5-1(3(7)8)2(6)4(9)10/h4-6,12,15,18H,7-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-;/m1./s1.
What are the key properties of (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 430.93 g/mol, XLogP of 1.35, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69063680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).