benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate

C16H23NO5 — CID 59984503

IUPACbenzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate
SMILESCOC1(OC)COC[C@H](C)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-12-9-21-11-16(19-2,20-3)14(12)17-15(18)22-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyWQEYDENYOQADMT-JSGCOSHPSA-N
MW309.36 g/mol
LogP1.94
Rot. Bonds5

About benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate

benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate (PubChem CID 59984503) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate
PubChem CID59984503
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namebenzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate
SMILESCOC1(OC)COC[C@H](C)[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-12-9-21-11-16(19-2,20-3)14(12)17-15(18)22-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyWQEYDENYOQADMT-JSGCOSHPSA-N
XLogP1.94
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.94
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-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
(3R,4R)-4-(phenylmethoxycarbonylamino)oxolane-3-carboxylic acid
CID 175653873
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(5,5-difluorooxan-3-yl)carbamate;5,5-difluorooxan-3-amine
CID 159212303
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-[(3R,4R)-4-bromooxolan-3-yl]carbamate
CID 140651017
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate (CID 59984503) is benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate is COC1(OC)COC[C@H](C)[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate?
The InChIKey is WQEYDENYOQADMT-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23NO5/c1-12-9-21-11-16(19-2,20-3)14(12)17-15(18)22-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,18)/t12-,14-/m0/s1.
What are the key properties of benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate?
benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate has a molecular weight of 309.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,5R)-3,3-dimethoxy-5-methyloxan-4-yl]carbamate is sourced from PubChem (CID 59984503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).