carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate

C28H27ClN2O5 — CID 91455080

IUPACcarbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate
SMILESCC(C)Oc1ccc(C(=O)N2CCC(c3ccc(-c4ccccc4)cc3)C2C(=O)OC(N)=O)cc1Cl
InChIInChI=1S/C28H27ClN2O5/c1-17(2)35-24-13-12-21(16-23(24)29)26(32)31-15-14-22(25(31)27(33)36-28(30)34)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,16-17,22,25H,14-15H2,1-2H3,(H2,30,34)
InChIKeyRXOQCJTXTFZFBT-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.41
Rot. Bonds6

About carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate

carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate (PubChem CID 91455080) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate
PubChem CID91455080
Molecular FormulaC28H27ClN2O5
Molecular Weight506.99 g/mol
Exact Mass506.16
IUPAC Namecarbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate
SMILESCC(C)Oc1ccc(C(=O)N2CCC(c3ccc(-c4ccccc4)cc3)C2C(=O)OC(N)=O)cc1Cl
InChIInChI=1S/C28H27ClN2O5/c1-17(2)35-24-13-12-21(16-23(24)29)26(32)31-15-14-22(25(31)27(33)36-28(30)34)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,16-17,22,25H,14-15H2,1-2H3,(H2,30,34)
InChIKeyRXOQCJTXTFZFBT-UHFFFAOYSA-N
XLogP5.41
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide
CID 141136379
1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid
CID 69041209
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
(3-chloro-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82292335
N-[1-amino-1-oxo-3-[4-(2-oxo-1-phenylpyrrolidin-3-yl)oxyphenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 11635184
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
N-[(2S)-1-amino-1-oxo-3-piperidin-4-ylpropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 59823421
(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804683
N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 71194278
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
(3-chlorophenyl)-[(2S,3R)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 95974609
(2S)-2-(2-chloro-4-phenylphenoxy)-N-cyclopentylpropanamide
CID 7652970

Frequently Asked Questions

What is the IUPAC name of carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate (CID 91455080) is carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate is CC(C)Oc1ccc(C(=O)N2CCC(c3ccc(-c4ccccc4)cc3)C2C(=O)OC(N)=O)cc1Cl.
What is the InChIKey of carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is RXOQCJTXTFZFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-17(2)35-24-13-12-21(16-23(24)29)26(32)31-15-14-22(25(31)27(33)36-28(30)34)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,16-17,22,25H,14-15H2,1-2H3,(H2,30,34).
What are the key properties of carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate?
carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 506.99 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91455080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).