(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid

C19H26Cl2N2O6 — CID 69063793

IUPAC(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
SMILESClc1cc(Cl)cc(CN(CC2CC2)[C@H]2CCNC2)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H20Cl2N2.C4H6O6/c16-13-5-12(6-14(17)7-13)10-19(9-11-1-2-11)15-3-4-18-8-15;5-1(3(7)8)2(6)4(9)10/h5-7,11,15,18H,1-4,8-10H2;1-2,5-6H,(H,7,8)(H,9,10)/t15-;/m0./s1
InChIKeyQMRZXLDHKHRVGB-RSAXXLAASA-N
MW449.33 g/mol
LogP1.44
Rot. Bonds8

About (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid

(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid (PubChem CID 69063793) has the molecular formula C19H26Cl2N2O6 and a molecular weight of 449.33 g/mol. Its IUPAC name is (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
PubChem CID69063793
Molecular FormulaC19H26Cl2N2O6
Molecular Weight449.33 g/mol
Exact Mass448.12
IUPAC Name(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
SMILESClc1cc(Cl)cc(CN(CC2CC2)[C@H]2CCNC2)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H20Cl2N2.C4H6O6/c16-13-5-12(6-14(17)7-13)10-19(9-11-1-2-11)15-3-4-18-8-15;5-1(3(7)8)2(6)4(9)10/h5-7,11,15,18H,1-4,8-10H2;1-2,5-6H,(H,7,8)(H,9,10)/t15-;/m0./s1
InChIKeyQMRZXLDHKHRVGB-RSAXXLAASA-N
XLogP1.44
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-butyl-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11162401
N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid
CID 173128465
(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69063709
(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69063680
N-(cyclopropylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624329
N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]propan-2-amine
CID 11680997
3,5-dichloro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 63298248
1-[(2-chloro-6-fluorophenyl)methyl-[(3S)-pyrrolidin-3-yl]amino]-2-methylpropan-2-ol;2,3-dihydroxybutanedioic acid
CID 69060498
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
N-[(3,5-dichlorophenyl)methyl]-N-methyl-3-piperidin-4-ylpropanamide
CID 62211961
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine
CID 69067470
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
CID 69068332

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid (CID 69063793) is (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid is Clc1cc(Cl)cc(CN(CC2CC2)[C@H]2CCNC2)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is QMRZXLDHKHRVGB-RSAXXLAASA-N. The full InChI is InChI=1S/C15H20Cl2N2.C4H6O6/c16-13-5-12(6-14(17)7-13)10-19(9-11-1-2-11)15-3-4-18-8-15;5-1(3(7)8)2(6)4(9)10/h5-7,11,15,18H,1-4,8-10H2;1-2,5-6H,(H,7,8)(H,9,10)/t15-;/m0./s1.
What are the key properties of (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid?
(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 449.33 g/mol, XLogP of 1.44, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69063793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).