cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate

C13H21F3NO6P — CID 16748224

IUPACcis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
SMILESCOP(=O)(C[C@H]1C[C@]1(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C13H21F3NO6P/c1-11(2,3)23-10(19)12(17-9(18)13(14,15)16)6-8(12)7-24(20,21-4)22-5/h8H,6-7H2,1-5H3,(H,17,18)/t8-,12-/m1/s1
InChIKeyHFIKLHKIPKCXDS-PRHODGIISA-N
MW375.28 g/mol
LogP2.25
Rot. Bonds6

About cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate

cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate (PubChem CID 16748224) has the molecular formula C13H21F3NO6P and a molecular weight of 375.28 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
PubChem CID16748224
Molecular FormulaC13H21F3NO6P
Molecular Weight375.28 g/mol
Exact Mass375.11
IUPAC Namecis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
SMILESCOP(=O)(C[C@H]1C[C@]1(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C13H21F3NO6P/c1-11(2,3)23-10(19)12(17-9(18)13(14,15)16)6-8(12)7-24(20,21-4)22-5/h8H,6-7H2,1-5H3,(H,17,18)/t8-,12-/m1/s1
InChIKeyHFIKLHKIPKCXDS-PRHODGIISA-N
XLogP2.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)cyclopropane-1-carboxylate
CID 89165047
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
methyl 2-[bromo(tritio)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10892268
trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
CID 58938983
trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate
CID 86601847
1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate
CID 141332250
cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
CID 44517098
1-O-tert-butyl 4-O-methyl 4-[(2,2,2-trifluoroacetyl)amino]piperidine-1,4-dicarboxylate
CID 74890385
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066979

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate (CID 16748224) is cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate is COP(=O)(C[C@H]1C[C@]1(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)OC.
What is the InChIKey of cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
The InChIKey is HFIKLHKIPKCXDS-PRHODGIISA-N. The full InChI is InChI=1S/C13H21F3NO6P/c1-11(2,3)23-10(19)12(17-9(18)13(14,15)16)6-8(12)7-24(20,21-4)22-5/h8H,6-7H2,1-5H3,(H,17,18)/t8-,12-/m1/s1.
What are the key properties of cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate?
cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate has a molecular weight of 375.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 16748224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).