(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide

C29H35Cl2F2N3O3 — CID 163711759

IUPAC(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide
SMILESCC1(C)C[C@@H]2N(C1)[C@@H](C(=O)NCC[C@H]1COC(C)(C)O1)[C@H](c1cccc(Cl)c1F)[C@@]2(N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H35Cl2F2N3O3/c1-27(2)13-22-29(34,19-9-8-16(30)12-21(19)32)23(18-6-5-7-20(31)24(18)33)25(36(22)15-27)26(37)35-11-10-17-14-38-28(3,4)39-17/h5-9,12,17,22-23,25H,10-11,13-15,34H2,1-4H3,(H,35,37)/t17-,22-,23-,25+,29+/m0/s1
InChIKeyKJWGBDPTHNVDPL-ZHYNSMQRSA-N
MW582.52 g/mol
LogP5.35
Rot. Bonds6

About (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide

(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide (PubChem CID 163711759) has the molecular formula C29H35Cl2F2N3O3 and a molecular weight of 582.52 g/mol. Its IUPAC name is (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide
PubChem CID163711759
Molecular FormulaC29H35Cl2F2N3O3
Molecular Weight582.52 g/mol
Exact Mass581.20
IUPAC Name(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide
SMILESCC1(C)C[C@@H]2N(C1)[C@@H](C(=O)NCC[C@H]1COC(C)(C)O1)[C@H](c1cccc(Cl)c1F)[C@@]2(N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H35Cl2F2N3O3/c1-27(2)13-22-29(34,19-9-8-16(30)12-21(19)32)23(18-6-5-7-20(31)24(18)33)25(36(22)15-27)26(37)35-11-10-17-14-38-28(3,4)39-17/h5-9,12,17,22-23,25H,10-11,13-15,34H2,1-4H3,(H,35,37)/t17-,22-,23-,25+,29+/m0/s1
InChIKeyKJWGBDPTHNVDPL-ZHYNSMQRSA-N
XLogP5.35
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide with MolForge

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Related Compounds

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohexyl-2-hydroxyethyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrrolidine-2-carboxamide
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CID 90851226
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CID 129059308
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
CID 123749779
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
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4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
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4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5-(2-ethyl-4-hydroxybutyl)pyrrolidine-2-carboxamide
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CID 66807210

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide?
The IUPAC name of (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide (CID 163711759) is (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide.
What is the SMILES notation for (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide?
The canonical SMILES for (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide is CC1(C)C[C@@H]2N(C1)[C@@H](C(=O)NCC[C@H]1COC(C)(C)O1)[C@H](c1cccc(Cl)c1F)[C@@]2(N)c1ccc(Cl)cc1F.
What is the InChIKey of (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide?
The InChIKey is KJWGBDPTHNVDPL-ZHYNSMQRSA-N. The full InChI is InChI=1S/C29H35Cl2F2N3O3/c1-27(2)13-22-29(34,19-9-8-16(30)12-21(19)32)23(18-6-5-7-20(31)24(18)33)25(36(22)15-27)26(37)35-11-10-17-14-38-28(3,4)39-17/h5-9,12,17,22-23,25H,10-11,13-15,34H2,1-4H3,(H,35,37)/t17-,22-,23-,25+,29+/m0/s1.
What are the key properties of (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide?
(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide has a molecular weight of 582.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 163711759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).