tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C17H23ClN2O3 — CID 3127525

IUPACtert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23ClN2O3/c1-11-10-12(18)7-8-13(11)19-15(21)14-6-5-9-20(14)16(22)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,19,21)
InChIKeyAZRKBXKTSRYIJI-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 3127525) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID3127525
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Nametert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23ClN2O3/c1-11-10-12(18)7-8-13(11)19-15(21)14-6-5-9-20(14)16(22)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,19,21)
InChIKeyAZRKBXKTSRYIJI-UHFFFAOYSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110625462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 3127525) is tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cc(Cl)ccc1NC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AZRKBXKTSRYIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11-10-12(18)7-8-13(11)19-15(21)14-6-5-9-20(14)16(22)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 3127525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).