(3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C17H29N5O — CID 59151509

IUPAC(3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILES[C-]#[N+][C@@H]1CCCN1CCNC1C[C@@H]2CN(C(=O)N(C)C)C[C@@H]2C1
InChIInChI=1S/C17H29N5O/c1-18-16-5-4-7-21(16)8-6-19-15-9-13-11-22(12-14(13)10-15)17(23)20(2)3/h13-16,19H,4-12H2,2-3H3/t13-,14+,15?,16-/m0/s1
InChIKeyMHPWSPHLCAFEKD-QXULXFAOSA-N
MW319.45 g/mol
LogP1.31
Rot. Bonds4

About (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 59151509) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID59151509
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILES[C-]#[N+][C@@H]1CCCN1CCNC1C[C@@H]2CN(C(=O)N(C)C)C[C@@H]2C1
InChIInChI=1S/C17H29N5O/c1-18-16-5-4-7-21(16)8-6-19-15-9-13-11-22(12-14(13)10-15)17(23)20(2)3/h13-16,19H,4-12H2,2-3H3/t13-,14+,15?,16-/m0/s1
InChIKeyMHPWSPHLCAFEKD-QXULXFAOSA-N
XLogP1.31
TPSA43.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 59151509) is (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is [C-]#[N+][C@@H]1CCCN1CCNC1C[C@@H]2CN(C(=O)N(C)C)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is MHPWSPHLCAFEKD-QXULXFAOSA-N. The full InChI is InChI=1S/C17H29N5O/c1-18-16-5-4-7-21(16)8-6-19-15-9-13-11-22(12-14(13)10-15)17(23)20(2)3/h13-16,19H,4-12H2,2-3H3/t13-,14+,15?,16-/m0/s1.
What are the key properties of (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[2-[(2R)-2-isocyanopyrrolidin-1-yl]ethylamino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 59151509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).