(3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

C19H29FN4O2 — CID 158251311

IUPAC(3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILES[C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CCC1(C)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C19H29FN4O2/c1-19(6-5-17(25)24-12-15(20)7-16(24)21-2)8-13-10-23(11-14(13)9-19)18(26)22(3)4/h13-16H,5-12H2,1,3-4H3/t13-,14+,15-,16-,19?/m0/s1
InChIKeySGIPLPUTAWMSQH-ZSCFFZQTSA-N
MW364.47 g/mol
LogP2.61
Rot. Bonds3

About (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

(3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 158251311) has the molecular formula C19H29FN4O2 and a molecular weight of 364.47 g/mol. Its IUPAC name is (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID158251311
Molecular FormulaC19H29FN4O2
Molecular Weight364.47 g/mol
Exact Mass364.23
IUPAC Name(3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILES[C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CCC1(C)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1
InChIInChI=1S/C19H29FN4O2/c1-19(6-5-17(25)24-12-15(20)7-16(24)21-2)8-13-10-23(11-14(13)9-19)18(26)22(3)4/h13-16H,5-12H2,1,3-4H3/t13-,14+,15-,16-,19?/m0/s1
InChIKeySGIPLPUTAWMSQH-ZSCFFZQTSA-N
XLogP2.61
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 158251311) is (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is [C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CCC1(C)C[C@H]2CN(C(=O)N(C)C)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is SGIPLPUTAWMSQH-ZSCFFZQTSA-N. The full InChI is InChI=1S/C19H29FN4O2/c1-19(6-5-17(25)24-12-15(20)7-16(24)21-2)8-13-10-23(11-14(13)9-19)18(26)22(3)4/h13-16H,5-12H2,1,3-4H3/t13-,14+,15-,16-,19?/m0/s1.
What are the key properties of (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[3-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 158251311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).