2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C14H24F2N2O4 — CID 156692297

IUPAC2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCN1CCC(F)(F)CC1)CC(=O)O
InChIInChI=1S/C14H24F2N2O4/c1-13(2,3)22-12(21)18(10-11(19)20)9-8-17-6-4-14(15,16)5-7-17/h4-10H2,1-3H3,(H,19,20)
InChIKeyVREKLDHJBWCEHO-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.04
Rot. Bonds5

About 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 156692297) has the molecular formula C14H24F2N2O4 and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID156692297
Molecular FormulaC14H24F2N2O4
Molecular Weight322.35 g/mol
Exact Mass322.17
IUPAC Name2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCN1CCC(F)(F)CC1)CC(=O)O
InChIInChI=1S/C14H24F2N2O4/c1-13(2,3)22-12(21)18(10-11(19)20)9-8-17-6-4-14(15,16)5-7-17/h4-10H2,1-3H3,(H,19,20)
InChIKeyVREKLDHJBWCEHO-UHFFFAOYSA-N
XLogP2.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}acetic acid
CID 2735642
N-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-N-methylglycine
CID 51000389
4-(Carboxymethyl-ethyl-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 66564594
(2R,5R)-4-Carboxymethyl-5-fluoromethyl-2-methyl-piperazine-1-carboxylic acid tert-butyl ester
CID 70980487
2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70981254
2-[2-(Fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962099
2-[2-(Difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962230
2-[4-[[4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
CID 141036378
2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]acetic acid
CID 146572133
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 151573857
2-[3-(4,4-Difluoropiperidin-1-yl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 156691265
2-[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-methylamino]acetic acid
CID 156885518

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 156692297) is 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CCN1CCC(F)(F)CC1)CC(=O)O.
What is the InChIKey of 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is VREKLDHJBWCEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O4/c1-13(2,3)22-12(21)18(10-11(19)20)9-8-17-6-4-14(15,16)5-7-17/h4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 322.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 156692297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).