tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate

C21H32N2O5 — CID 97301501

IUPACtert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H](C[C@@H]1CCCOC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(25)23(4)18(13-17-11-8-12-26-14-17)22-19(24)27-15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyFVDZZYVEJZKLNE-ZWKOTPCHSA-N
MW392.50 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate

tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate (PubChem CID 97301501) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate
PubChem CID97301501
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nametert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H](C[C@@H]1CCCOC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(25)23(4)18(13-17-11-8-12-26-14-17)22-19(24)27-15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyFVDZZYVEJZKLNE-ZWKOTPCHSA-N
XLogP3.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-hydroxy-3-(oxan-3-yl)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 58017413
[(2R)-3-[(3S)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 124561536
[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 59364367
(3S)-3-(oxan-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941288
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[2-hydroxy-1-(oxan-3-yl)ethyl]carbamate
CID 131112682
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 67664048
benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate
CID 167414443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate (CID 97301501) is tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate is CN(C(=O)OC(C)(C)C)[C@H](C[C@@H]1CCCOC1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate?
The InChIKey is FVDZZYVEJZKLNE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-21(2,3)28-20(25)23(4)18(13-17-11-8-12-26-14-17)22-19(24)27-15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate?
tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate has a molecular weight of 392.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate is sourced from PubChem (CID 97301501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).