2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide

C12H21N3O — CID 64850248

IUPAC2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide
SMILESO=C(CN1C[C@@H]2CCN[C@@H]2C1)NCC1CC1
InChIInChI=1S/C12H21N3O/c16-12(14-5-9-1-2-9)8-15-6-10-3-4-13-11(10)7-15/h9-11,13H,1-8H2,(H,14,16)/t10-,11+/m0/s1
InChIKeyKVLUSJHQQBJALG-WDEREUQCSA-N
MW223.32 g/mol
LogP-0.19
Rot. Bonds4

About 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide

2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 64850248) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide
PubChem CID64850248
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide
SMILESO=C(CN1C[C@@H]2CCN[C@@H]2C1)NCC1CC1
InChIInChI=1S/C12H21N3O/c16-12(14-5-9-1-2-9)8-15-6-10-3-4-13-11(10)7-15/h9-11,13H,1-8H2,(H,14,16)/t10-,11+/m0/s1
InChIKeyKVLUSJHQQBJALG-WDEREUQCSA-N
XLogP-0.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide (CID 64850248) is 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide is O=C(CN1C[C@@H]2CCN[C@@H]2C1)NCC1CC1.
What is the InChIKey of 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is KVLUSJHQQBJALG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H21N3O/c16-12(14-5-9-1-2-9)8-15-6-10-3-4-13-11(10)7-15/h9-11,13H,1-8H2,(H,14,16)/t10-,11+/m0/s1.
What are the key properties of 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide?
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 223.32 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 64850248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).