[(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid

C7H14FNO3 — CID 87493222

IUPAC[(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid
SMILESCC(C)(F)C[C@@H](CO)NC(=O)O
InChIInChI=1S/C7H14FNO3/c1-7(2,8)3-5(4-10)9-6(11)12/h5,9-10H,3-4H2,1-2H3,(H,11,12)/t5-/m0/s1
InChIKeyKGWDCYDQVVEANY-YFKPBYRVSA-N
MW179.19 g/mol
LogP0.75
Rot. Bonds4

About [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid

[(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid (PubChem CID 87493222) has the molecular formula C7H14FNO3 and a molecular weight of 179.19 g/mol. Its IUPAC name is [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid
PubChem CID87493222
Molecular FormulaC7H14FNO3
Molecular Weight179.19 g/mol
Exact Mass179.10
IUPAC Name[(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid
SMILESCC(C)(F)C[C@@H](CO)NC(=O)O
InChIInChI=1S/C7H14FNO3/c1-7(2,8)3-5(4-10)9-6(11)12/h5,9-10H,3-4H2,1-2H3,(H,11,12)/t5-/m0/s1
InChIKeyKGWDCYDQVVEANY-YFKPBYRVSA-N
XLogP0.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

CID 11149038
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CID 21902127
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CID 12111290
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CID 88922615
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CID 14512868
CID 14512868
CID 17819341
CID 17819341
CID 20599335
CID 20599335
CID 21606780
CID 21606780
CID 54083425
CID 54083425
CID 54445317
CID 54445317
CID 78166485
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CID 86593507
CID 86593507

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid (CID 87493222) is [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid is CC(C)(F)C[C@@H](CO)NC(=O)O.
What is the InChIKey of [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid?
The InChIKey is KGWDCYDQVVEANY-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14FNO3/c1-7(2,8)3-5(4-10)9-6(11)12/h5,9-10H,3-4H2,1-2H3,(H,11,12)/t5-/m0/s1.
What are the key properties of [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid?
[(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid has a molecular weight of 179.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-fluoro-1-hydroxy-4-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 87493222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).