[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid

C16H18F3N3O5 — CID 141335305

IUPAC[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H18F3N3O5/c17-16(18,19)13(23)22-7-6-11(20-14(24)25)12(8-22)21-15(26)27-9-10-4-2-1-3-5-10/h1-5,11-12,20H,6-9H2,(H,21,26)(H,24,25)/t11-,12+/m1/s1
InChIKeyVWUSHRFRMUHVAG-NEPJUHHUSA-N
MW389.33 g/mol
LogP1.71
Rot. Bonds4

About [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid

[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid (PubChem CID 141335305) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
PubChem CID141335305
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H18F3N3O5/c17-16(18,19)13(23)22-7-6-11(20-14(24)25)12(8-22)21-15(26)27-9-10-4-2-1-3-5-10/h1-5,11-12,20H,6-9H2,(H,21,26)(H,24,25)/t11-,12+/m1/s1
InChIKeyVWUSHRFRMUHVAG-NEPJUHHUSA-N
XLogP1.71
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
CID 132849502
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The IUPAC name of [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid (CID 141335305) is [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid is O=C(O)N[C@@H]1CCN(C(=O)C(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The InChIKey is VWUSHRFRMUHVAG-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c17-16(18,19)13(23)22-7-6-11(20-14(24)25)12(8-22)21-15(26)27-9-10-4-2-1-3-5-10/h1-5,11-12,20H,6-9H2,(H,21,26)(H,24,25)/t11-,12+/m1/s1.
What are the key properties of [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid has a molecular weight of 389.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 141335305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).