methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate

C9H15F3N2O3 — CID 113402577

IUPACmethyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(CC(O)C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O3/c1-17-8(16)13-6-2-3-14(4-6)5-7(15)9(10,11)12/h6-7,15H,2-5H2,1H3,(H,13,16)
InChIKeyKECBKARLXJXYFO-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.34
Rot. Bonds3

About methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate

methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate (PubChem CID 113402577) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate
PubChem CID113402577
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Namemethyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(CC(O)C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O3/c1-17-8(16)13-6-2-3-14(4-6)5-7(15)9(10,11)12/h6-7,15H,2-5H2,1H3,(H,13,16)
InChIKeyKECBKARLXJXYFO-UHFFFAOYSA-N
XLogP0.34
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate (CID 113402577) is methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(CC(O)C(F)(F)F)C1.
What is the InChIKey of methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate?
The InChIKey is KECBKARLXJXYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-17-8(16)13-6-2-3-14(4-6)5-7(15)9(10,11)12/h6-7,15H,2-5H2,1H3,(H,13,16).
What are the key properties of methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate?
methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate has a molecular weight of 256.22 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 113402577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).