1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate

C14H21F3N2O2 — CID 142433533

IUPAC1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate
SMILESCC(OC(=O)N[C@@H]1C=CCC1)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-10(21-13(20)18-11-5-2-3-6-11)12-7-4-8-19(12)9-14(15,16)17/h2,5,10-12H,3-4,6-9H2,1H3,(H,18,20)/t10?,11-,12+/m1/s1
InChIKeyDNDKIGUGDRFTRU-SAIIYOCFSA-N
MW306.33 g/mol
LogP2.85
Rot. Bonds4

About 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate

1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate (PubChem CID 142433533) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Name1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate
PubChem CID142433533
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate
SMILESCC(OC(=O)N[C@@H]1C=CCC1)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-10(21-13(20)18-11-5-2-3-6-11)12-7-4-8-19(12)9-14(15,16)17/h2,5,10-12H,3-4,6-9H2,1H3,(H,18,20)/t10?,11-,12+/m1/s1
InChIKeyDNDKIGUGDRFTRU-SAIIYOCFSA-N
XLogP2.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate?
The IUPAC name of 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate (CID 142433533) is 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate is CC(OC(=O)N[C@@H]1C=CCC1)[C@@H]1CCCN1CC(F)(F)F.
What is the InChIKey of 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate?
The InChIKey is DNDKIGUGDRFTRU-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-10(21-13(20)18-11-5-2-3-6-11)12-7-4-8-19(12)9-14(15,16)17/h2,5,10-12H,3-4,6-9H2,1H3,(H,18,20)/t10?,11-,12+/m1/s1.
What are the key properties of 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate?
1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate has a molecular weight of 306.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl N-[(1S)-cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 142433533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).