2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate

C9H14F3N3O3 — CID 83210000

IUPAC2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C9H14F3N3O3/c10-9(11,12)8(1-2-14-5-8)6(16)15-3-4-18-7(13)17/h14H,1-5H2,(H2,13,17)(H,15,16)
InChIKeyHHLMBCSQBUUHBV-UHFFFAOYSA-N
MW269.22 g/mol
LogP-0.26
Rot. Bonds4

About 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate

2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate (PubChem CID 83210000) has the molecular formula C9H14F3N3O3 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate
PubChem CID83210000
Molecular FormulaC9H14F3N3O3
Molecular Weight269.22 g/mol
Exact Mass269.10
IUPAC Name2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C9H14F3N3O3/c10-9(11,12)8(1-2-14-5-8)6(16)15-3-4-18-7(13)17/h14H,1-5H2,(H2,13,17)(H,15,16)
InChIKeyHHLMBCSQBUUHBV-UHFFFAOYSA-N
XLogP-0.26
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate?
The IUPAC name of 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate (CID 83210000) is 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate is NC(=O)OCCNC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate?
The InChIKey is HHLMBCSQBUUHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O3/c10-9(11,12)8(1-2-14-5-8)6(16)15-3-4-18-7(13)17/h14H,1-5H2,(H2,13,17)(H,15,16).
What are the key properties of 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate?
2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate has a molecular weight of 269.22 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]ethyl carbamate is sourced from PubChem (CID 83210000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).