1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C19H25N3O4 — CID 122079827

IUPAC1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)Cc1nc2cc(NC(=O)N3CCC(C)(C(=O)O)C3)ccc2o1
InChIInChI=1S/C19H25N3O4/c1-18(2,3)10-15-21-13-9-12(5-6-14(13)26-15)20-17(25)22-8-7-19(4,11-22)16(23)24/h5-6,9H,7-8,10-11H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyLSDIGMRTXWLVPC-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.74
Rot. Bonds3

About 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122079827) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122079827
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)Cc1nc2cc(NC(=O)N3CCC(C)(C(=O)O)C3)ccc2o1
InChIInChI=1S/C19H25N3O4/c1-18(2,3)10-15-21-13-9-12(5-6-14(13)26-15)20-17(25)22-8-7-19(4,11-22)16(23)24/h5-6,9H,7-8,10-11H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyLSDIGMRTXWLVPC-UHFFFAOYSA-N
XLogP3.74
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 71992250
N-(2-ethyl-1,3-benzoxazol-5-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 71992151
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-hydroxy-3-(hydroxymethyl)azetidine-1-carboxamide
CID 126839938
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
3-methyl-1-[(1-methylindol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091024
1-[(4-tert-butylsulfanyl-3-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094719
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122075810
2-ethyl-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)morpholine-4-carboxamide
CID 126788335

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122079827) is 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(C)(C)Cc1nc2cc(NC(=O)N3CCC(C)(C(=O)O)C3)ccc2o1.
What is the InChIKey of 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LSDIGMRTXWLVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-18(2,3)10-15-21-13-9-12(5-6-14(13)26-15)20-17(25)22-8-7-19(4,11-22)16(23)24/h5-6,9H,7-8,10-11H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).