tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C23H31ClN4O4 — CID 67773605

IUPACtert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nc2cc(Cl)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H31ClN4O4/c1-23(2,3)32-22(30)27-10-4-5-19(27)20(29)26-21-25-17-13-16(24)6-7-18(17)28(21)14-15-8-11-31-12-9-15/h6-7,13,15,19H,4-5,8-12,14H2,1-3H3,(H,25,26,29)/t19-/m0/s1
InChIKeyNXZQBXRLKMZXNN-IBGZPJMESA-N
MW462.98 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67773605) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID67773605
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Nametert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nc2cc(Cl)ccc2n1CC1CCOCC1
InChIInChI=1S/C23H31ClN4O4/c1-23(2,3)32-22(30)27-10-4-5-19(27)20(29)26-21-25-17-13-16(24)6-7-18(17)28(21)14-15-8-11-31-12-9-15/h6-7,13,15,19H,4-5,8-12,14H2,1-3H3,(H,25,26,29)/t19-/m0/s1
InChIKeyNXZQBXRLKMZXNN-IBGZPJMESA-N
XLogP4.45
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140583076
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60575510
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 140885149
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 90045267
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 67773605) is tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nc2cc(Cl)ccc2n1CC1CCOCC1.
What is the InChIKey of tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NXZQBXRLKMZXNN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31ClN4O4/c1-23(2,3)32-22(30)27-10-4-5-19(27)20(29)26-21-25-17-13-16(24)6-7-18(17)28(21)14-15-8-11-31-12-9-15/h6-7,13,15,19H,4-5,8-12,14H2,1-3H3,(H,25,26,29)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 462.98 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67773605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).