N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide

C13H22F2N2O3 — CID 75536499

IUPACN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O
InChIInChI=1S/C13H22F2N2O3/c1-8(18)16-6-11-12(19)10(7-20-11)17-9-2-4-13(14,15)5-3-9/h9-12,17,19H,2-7H2,1H3,(H,16,18)/t10-,11-,12+/m1/s1
InChIKeyBHXWTVOGQYOFLA-UTUOFQBUSA-N
MW292.33 g/mol
LogP0.42
Rot. Bonds4

About N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide

N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide (PubChem CID 75536499) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide
PubChem CID75536499
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC NameN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O
InChIInChI=1S/C13H22F2N2O3/c1-8(18)16-6-11-12(19)10(7-20-11)17-9-2-4-13(14,15)5-3-9/h9-12,17,19H,2-7H2,1H3,(H,16,18)/t10-,11-,12+/m1/s1
InChIKeyBHXWTVOGQYOFLA-UTUOFQBUSA-N
XLogP0.42
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide (CID 75536499) is N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide is CC(=O)NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide?
The InChIKey is BHXWTVOGQYOFLA-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H22F2N2O3/c1-8(18)16-6-11-12(19)10(7-20-11)17-9-2-4-13(14,15)5-3-9/h9-12,17,19H,2-7H2,1H3,(H,16,18)/t10-,11-,12+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide?
N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide has a molecular weight of 292.33 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 75536499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).