(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide

C18H22ClN3O4 — CID 68983003

IUPAC(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)N1C[C@@H](O)C[C@H]1C(=O)Nc1c(C(N)=O)oc2ccc(Cl)cc12
InChIInChI=1S/C18H22ClN3O4/c1-18(2,3)22-8-10(23)7-12(22)17(25)21-14-11-6-9(19)4-5-13(11)26-15(14)16(20)24/h4-6,10,12,23H,7-8H2,1-3H3,(H2,20,24)(H,21,25)/t10-,12-/m0/s1
InChIKeyCSLPTDOSPSCRPH-JQWIXIFHSA-N
MW379.84 g/mol
LogP2.36
Rot. Bonds3

About (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 68983003) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID68983003
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)N1C[C@@H](O)C[C@H]1C(=O)Nc1c(C(N)=O)oc2ccc(Cl)cc12
InChIInChI=1S/C18H22ClN3O4/c1-18(2,3)22-8-10(23)7-12(22)17(25)21-14-11-6-9(19)4-5-13(11)26-15(14)16(20)24/h4-6,10,12,23H,7-8H2,1-3H3,(H2,20,24)(H,21,25)/t10-,12-/m0/s1
InChIKeyCSLPTDOSPSCRPH-JQWIXIFHSA-N
XLogP2.36
TPSA108.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide (CID 68983003) is (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)N1C[C@@H](O)C[C@H]1C(=O)Nc1c(C(N)=O)oc2ccc(Cl)cc12.
What is the InChIKey of (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is CSLPTDOSPSCRPH-JQWIXIFHSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-18(2,3)22-8-10(23)7-12(22)17(25)21-14-11-6-9(19)4-5-13(11)26-15(14)16(20)24/h4-6,10,12,23H,7-8H2,1-3H3,(H2,20,24)(H,21,25)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 379.84 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 68983003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).