tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate

C19H29NO4 — CID 135049682

IUPACtert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)[C@H]1O[C@H]1COCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-13(2)16(20-18(21)24-19(3,4)5)17-15(23-17)12-22-11-14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3,(H,20,21)/t15-,16?,17-/m0/s1
InChIKeyGCTPRMFIDWUBQB-QRFGZVGRSA-N
MW335.44 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate

tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate (PubChem CID 135049682) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate
PubChem CID135049682
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)[C@H]1O[C@H]1COCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-13(2)16(20-18(21)24-19(3,4)5)17-15(23-17)12-22-11-14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3,(H,20,21)/t15-,16?,17-/m0/s1
InChIKeyGCTPRMFIDWUBQB-QRFGZVGRSA-N
XLogP3.52
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-3-methyl-1-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]butyl]carbamate
CID 138969655
tert-butyl N-[1-[[1-[3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546657
tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
CID 10929773
benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate
CID 139650639
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
bis[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 102597561
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102193652
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate (CID 135049682) is tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)[C@H]1O[C@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate?
The InChIKey is GCTPRMFIDWUBQB-QRFGZVGRSA-N. The full InChI is InChI=1S/C19H29NO4/c1-13(2)16(20-18(21)24-19(3,4)5)17-15(23-17)12-22-11-14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3,(H,20,21)/t15-,16?,17-/m0/s1.
What are the key properties of tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate?
tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate has a molecular weight of 335.44 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate is sourced from PubChem (CID 135049682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).