[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

C21H27Cl2N3O2 — CID 67233661

IUPAC[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3C[C@H](c4ccc(Cl)c(Cl)c4)[C@@H](N)C3)CC2)CC1
InChIInChI=1S/C21H27Cl2N3O2/c1-21(6-7-21)20(28)25-8-4-13(5-9-25)19(27)26-11-15(18(24)12-26)14-2-3-16(22)17(23)10-14/h2-3,10,13,15,18H,4-9,11-12,24H2,1H3/t15-,18+/m1/s1
InChIKeyMVDPYWXZLNFKTM-QAPCUYQASA-N
MW424.37 g/mol
LogP3.29
Rot. Bonds3

About [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 67233661) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID67233661
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Name[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3C[C@H](c4ccc(Cl)c(Cl)c4)[C@@H](N)C3)CC2)CC1
InChIInChI=1S/C21H27Cl2N3O2/c1-21(6-7-21)20(28)25-8-4-13(5-9-25)19(27)26-11-15(18(24)12-26)14-2-3-16(22)17(23)10-14/h2-3,10,13,15,18H,4-9,11-12,24H2,1H3/t15-,18+/m1/s1
InChIKeyMVDPYWXZLNFKTM-QAPCUYQASA-N
XLogP3.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 67233661) is [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CC1(C(=O)N2CCC(C(=O)N3C[C@H](c4ccc(Cl)c(Cl)c4)[C@@H](N)C3)CC2)CC1.
What is the InChIKey of [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is MVDPYWXZLNFKTM-QAPCUYQASA-N. The full InChI is InChI=1S/C21H27Cl2N3O2/c1-21(6-7-21)20(28)25-8-4-13(5-9-25)19(27)26-11-15(18(24)12-26)14-2-3-16(22)17(23)10-14/h2-3,10,13,15,18H,4-9,11-12,24H2,1H3/t15-,18+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 424.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 67233661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).