methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

C9H14F2N2O3 — CID 163507922

IUPACmethyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H14F2N2O3/c1-6(12-8(15)16-2)7(14)13-4-3-9(10,11)5-13/h6H,3-5H2,1-2H3,(H,12,15)/t6-/m1/s1
InChIKeyDADBTJWTSPILSQ-ZCFIWIBFSA-N
MW236.22 g/mol
LogP0.60
Rot. Bonds2

About methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 163507922) has the molecular formula C9H14F2N2O3 and a molecular weight of 236.22 g/mol. Its IUPAC name is methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID163507922
Molecular FormulaC9H14F2N2O3
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Namemethyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H14F2N2O3/c1-6(12-8(15)16-2)7(14)13-4-3-9(10,11)5-13/h6H,3-5H2,1-2H3,(H,12,15)/t6-/m1/s1
InChIKeyDADBTJWTSPILSQ-ZCFIWIBFSA-N
XLogP0.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 163507922) is methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DADBTJWTSPILSQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14F2N2O3/c1-6(12-8(15)16-2)7(14)13-4-3-9(10,11)5-13/h6H,3-5H2,1-2H3,(H,12,15)/t6-/m1/s1.
What are the key properties of methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 236.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163507922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).