(3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H23N3O4 — CID 122086104

IUPAC(3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCN1CCOc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc21
InChIInChI=1S/C18H23N3O4/c1-20-7-8-25-15-5-4-13(9-14(15)20)19-17(24)21-10-12-3-2-6-18(12,11-21)16(22)23/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,19,24)(H,22,23)/t12-,18+/m0/s1
InChIKeyNICCMGCYNMWPKP-KPZWWZAWSA-N
MW345.40 g/mol
LogP2.23
Rot. Bonds2

About (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122086104) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122086104
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCN1CCOc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc21
InChIInChI=1S/C18H23N3O4/c1-20-7-8-25-15-5-4-13(9-14(15)20)19-17(24)21-10-12-3-2-6-18(12,11-21)16(22)23/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,19,24)(H,22,23)/t12-,18+/m0/s1
InChIKeyNICCMGCYNMWPKP-KPZWWZAWSA-N
XLogP2.23
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)morpholine-4-carboxamide
CID 110639589
(3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075651
(3aS,6aR)-2-(1-benzofuran-6-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094519
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998
(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122086104) is (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CN1CCOc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc21.
What is the InChIKey of (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NICCMGCYNMWPKP-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-20-7-8-25-15-5-4-13(9-14(15)20)19-17(24)21-10-12-3-2-6-18(12,11-21)16(22)23/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,19,24)(H,22,23)/t12-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122086104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).