2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid

C12H19F2NO4 — CID 99770757

IUPAC2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-4-12(13,14)8(7-15)6-9(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyCDPKCMBZNPLVGZ-QMMMGPOBSA-N
MW279.28 g/mol
LogP2.35
Rot. Bonds2

About 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid

2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid (PubChem CID 99770757) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
PubChem CID99770757
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-4-12(13,14)8(7-15)6-9(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyCDPKCMBZNPLVGZ-QMMMGPOBSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

3-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)propanoic acid
CID 1512540
7-[(Tert-butoxy)carbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 53488162
2-(1-((Tert-butoxy)carbonyl)piperidin-3-yl)acetic acid
CID 4115028
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006
(S)-2-(1-(tert-butoxycarbonyl)piperidin-3-yl)acetic acid
CID 1502084
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 1502085
N-Boc-3-methyl-4-piperidinecarboxylic acid
CID 4248616
4-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)butanoic acid
CID 10400987
1-((Tert-butoxy)carbonyl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 17983139
1-(tert-Butoxycarbonyl)-4-fluoropiperidine-4-carboxylic Acid
CID 21050397
1-(Tert-butoxycarbonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylic acid
CID 21061045
3-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}-2-methylpropanoicacid
CID 21180615

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid (CID 99770757) is 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(F)(F)[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid?
The InChIKey is CDPKCMBZNPLVGZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-4-12(13,14)8(7-15)6-9(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid?
2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid has a molecular weight of 279.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 99770757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).