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

C19H28Cl2N2O6 — CID 69063709

IUPAC(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)CN(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C15H22Cl2N2.C4H6O6/c1-11(2)9-19(13-6-7-18-8-13)10-12-4-3-5-14(16)15(12)17;5-1(3(7)8)2(6)4(9)10/h3-5,11,13,18H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m01/s1
InChIKeyDRBHAOSOMPOXDQ-TZXXFBNGSA-N
MW451.35 g/mol
LogP1.69
Rot. Bonds8

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

(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 69063709) has the molecular formula C19H28Cl2N2O6 and a molecular weight of 451.35 g/mol. Its IUPAC name is (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID69063709
Molecular FormulaC19H28Cl2N2O6
Molecular Weight451.35 g/mol
Exact Mass450.13
IUPAC Name(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)CN(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C15H22Cl2N2.C4H6O6/c1-11(2)9-19(13-6-7-18-8-13)10-12-4-3-5-14(16)15(12)17;5-1(3(7)8)2(6)4(9)10/h3-5,11,13,18H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m01/s1
InChIKeyDRBHAOSOMPOXDQ-TZXXFBNGSA-N
XLogP1.69
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69063680
N-[(2,3-dichlorophenyl)methyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 11587945
but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
CID 69062038
1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid
CID 69060498
N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062877
but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 69059391
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69068779
N-[(2,3-dichlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 58624352
N-(2-methylpropyl)-N-[(2,3,6-trichlorophenyl)methyl]piperidin-4-amine
CID 58624363
N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide
CID 69301683
2-chloro-6-[[cyclopentyl(2-methylpropyl)amino]methyl]phenol
CID 112616382
(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69063793

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 69063709) is (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)CN(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is DRBHAOSOMPOXDQ-TZXXFBNGSA-N. The full InChI is InChI=1S/C15H22Cl2N2.C4H6O6/c1-11(2)9-19(13-6-7-18-8-13)10-12-4-3-5-14(16)15(12)17;5-1(3(7)8)2(6)4(9)10/h3-5,11,13,18H,6-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m01/s1.
What are the key properties of (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?
(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 451.35 g/mol, XLogP of 1.69, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69063709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).