benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate

C18H25NO5 — CID 91510051

IUPACbenzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)O[C@H](CNC(=O)OCc1ccccc1)[C@H]1OC[C@@H]2O[C@H]12
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-13(15-16-14(23-16)11-21-15)9-19-17(20)22-10-12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3,(H,19,20)/t13-,14+,15-,16+/m1/s1
InChIKeyNVRNJZJRCBVZCS-QXSJWSMHSA-N
MW335.40 g/mol
LogP2.26
Rot. Bonds6

About benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate

benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate (PubChem CID 91510051) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
PubChem CID91510051
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namebenzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)O[C@H](CNC(=O)OCc1ccccc1)[C@H]1OC[C@@H]2O[C@H]12
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-13(15-16-14(23-16)11-21-15)9-19-17(20)22-10-12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3,(H,19,20)/t13-,14+,15-,16+/m1/s1
InChIKeyNVRNJZJRCBVZCS-QXSJWSMHSA-N
XLogP2.26
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate with MolForge

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Related Compounds

[(2S)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-methoxyethyl] N-benzylcarbamate
CID 90986030
[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 87402280
[(1S)-1-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxy]-3-phenylpropan-2-yl] carbamate
CID 87402129
benzyl (2R)-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)propanoate
CID 153440550
benzyl N-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-methoxyethyl]carbamate
CID 91129411
[(2S)-2-[(1R,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3,3-difluoro-4-phenylbutyl]carbamic acid
CID 87249176
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
tert-butyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86604954
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The IUPAC name of benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate (CID 91510051) is benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate is CC(C)(C)O[C@H](CNC(=O)OCc1ccccc1)[C@H]1OC[C@@H]2O[C@H]12.
What is the InChIKey of benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
The InChIKey is NVRNJZJRCBVZCS-QXSJWSMHSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-13(15-16-14(23-16)11-21-15)9-19-17(20)22-10-12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3,(H,19,20)/t13-,14+,15-,16+/m1/s1.
What are the key properties of benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate?
benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-2-[(1S,2R,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 91510051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).