1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid

C22H21ClF3N3O5 — CID 175882203

IUPAC1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CC[C@H]2NC(=O)OCC1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C22H21ClF3N3O5/c1-29-7-13-12(17(29)18(30)27-11-2-4-15(24)14(23)6-11)3-5-16(13)28-20(33)34-10-21(19(31)32)8-22(25,26)9-21/h2,4,6-7,16H,3,5,8-10H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t16-/m1/s1
InChIKeyHHIAIUUYWNGBMR-MRXNPFEDSA-N
MW499.87 g/mol
LogP4.28
Rot. Bonds6

About 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 175882203) has the molecular formula C22H21ClF3N3O5 and a molecular weight of 499.87 g/mol. Its IUPAC name is 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID175882203
Molecular FormulaC22H21ClF3N3O5
Molecular Weight499.87 g/mol
Exact Mass499.11
IUPAC Name1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CC[C@H]2NC(=O)OCC1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C22H21ClF3N3O5/c1-29-7-13-12(17(29)18(30)27-11-2-4-15(24)14(23)6-11)3-5-16(13)28-20(33)34-10-21(19(31)32)8-22(25,26)9-21/h2,4,6-7,16H,3,5,8-10H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t16-/m1/s1
InChIKeyHHIAIUUYWNGBMR-MRXNPFEDSA-N
XLogP4.28
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.87
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid
CID 146309409
6-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;methane;pent-2-ynyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;pent-2-ynyl imidazole-1-carboxylate
CID 160814428
[3-[(4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamic acid
CID 146309457
6-amino-N-(3-chloro-4-fluorophenyl)-2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxamide;(1-methylpyrazol-3-yl)methyl N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate
CID 157353169
(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 146425392
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(2-methoxyacetyl)amino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433622
(2-methyltetrazol-5-yl) N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-N-methylcarbamate
CID 156698717
(2-methyltriazol-4-yl) N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-N-methylcarbamate
CID 156698720
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433563
4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid
CID 170305206
[(1S)-3-oxocyclopentyl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 159868324

Frequently Asked Questions

What is the IUPAC name of 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid (CID 175882203) is 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid is Cn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CC[C@H]2NC(=O)OCC1(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is HHIAIUUYWNGBMR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClF3N3O5/c1-29-7-13-12(17(29)18(30)27-11-2-4-15(24)14(23)6-11)3-5-16(13)28-20(33)34-10-21(19(31)32)8-22(25,26)9-21/h2,4,6-7,16H,3,5,8-10H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t16-/m1/s1.
What are the key properties of 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid?
1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 499.87 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 175882203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).