tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate

C16H24NO5P — CID 11473295

IUPACtert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate
SMILESCOP(=O)(OC)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C16H24NO5P/c1-16(2,3)22-15(18)17-13-12(11-9-7-6-8-10-11)14(13)23(19,20-4)21-5/h6-10,12-14H,1-5H3,(H,17,18)/t12-,13-,14-/m1/s1
InChIKeyNKHSQOCBOLKLBT-MGPQQGTHSA-N
MW341.34 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate

tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate (PubChem CID 11473295) has the molecular formula C16H24NO5P and a molecular weight of 341.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate
PubChem CID11473295
Molecular FormulaC16H24NO5P
Molecular Weight341.34 g/mol
Exact Mass341.14
IUPAC Nametert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate
SMILESCOP(=O)(OC)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C16H24NO5P/c1-16(2,3)22-15(18)17-13-12(11-9-7-6-8-10-11)14(13)23(19,20-4)21-5/h6-10,12-14H,1-5H3,(H,17,18)/t12-,13-,14-/m1/s1
InChIKeyNKHSQOCBOLKLBT-MGPQQGTHSA-N
XLogP3.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(2S,3R,4S,5S)-4-(hydroxymethyl)-5-methyl-2-phenylpyrrolidin-3-yl]carbamate
CID 57147131
tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403
tert-butyl N-[(2R,3S,4S)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]carbamate
CID 10504037
methyl (2S)-2-[[(2S,3S,4S)-4-methyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-phenylazetidine-2-carbonyl]amino]propanoate
CID 101261722
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
tert-butyl 2-dimethoxyphosphoryl-3-oxo-5-phenylpyrrolidine-1-carboxylate
CID 72962244
tert-butyl N-(2-oxo-1-phenylpiperidin-4-yl)carbamate
CID 118610098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate (CID 11473295) is tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate is COP(=O)(OC)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate?
The InChIKey is NKHSQOCBOLKLBT-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H24NO5P/c1-16(2,3)22-15(18)17-13-12(11-9-7-6-8-10-11)14(13)23(19,20-4)21-5/h6-10,12-14H,1-5H3,(H,17,18)/t12-,13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate?
tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate has a molecular weight of 341.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3R)-2-dimethoxyphosphoryl-3-phenylcyclopropyl]carbamate is sourced from PubChem (CID 11473295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).