benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate

C16H21NO6 — CID 102092416

IUPACbenzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate
SMILESCC12CCOC(C(CO)NC(=O)OCc3ccccc3)(OC1)O2
InChIInChI=1S/C16H21NO6/c1-15-7-8-21-16(23-15,22-11-15)13(9-18)17-14(19)20-10-12-5-3-2-4-6-12/h2-6,13,18H,7-11H2,1H3,(H,17,19)
InChIKeyHQULMYBGNOBMMY-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.15
Rot. Bonds5

About benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate

benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate (PubChem CID 102092416) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate
PubChem CID102092416
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Namebenzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate
SMILESCC12CCOC(C(CO)NC(=O)OCc3ccccc3)(OC1)O2
InChIInChI=1S/C16H21NO6/c1-15-7-8-21-16(23-15,22-11-15)13(9-18)17-14(19)20-10-12-5-3-2-4-6-12/h2-6,13,18H,7-11H2,1H3,(H,17,19)
InChIKeyHQULMYBGNOBMMY-UHFFFAOYSA-N
XLogP1.15
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate with MolForge

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Related Compounds

Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
(R)-(+)-3-Benzyloxy-2-(Boc-amino)-1-propanol
CID 11065873
(2R,3R)-4-(Benzyloxy)-3-(Boc-amino)-1,1,1-trifluorobutan-2-ol
CID 11035466
Benzyl (S)-(1,3-dihydroxy-3-methylbutan-2-yl)carbamate
CID 10706031
benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
CID 102092414
methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate
CID 102092423
benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
CID 134920344
N-Boc-(S)-2-amino-3-benzyloxy-1-propanol
CID 14427183
Benzyl ((2R,3R)-1,3-dihydroxybutan-2-yl)carbamate
CID 15475703
benzyl N-[(1S,2R)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 57375616
Benzyl [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbonate
CID 89992134
(2S,3S)-2-(tert-Butoxycarbonylamino)-3-(benzyloxy)-4,4,4-trifluoro-1-butanol
CID 49800573

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate (CID 102092416) is benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate is CC12CCOC(C(CO)NC(=O)OCc3ccccc3)(OC1)O2.
What is the InChIKey of benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate?
The InChIKey is HQULMYBGNOBMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-15-7-8-21-16(23-15,22-11-15)13(9-18)17-14(19)20-10-12-5-3-2-4-6-12/h2-6,13,18H,7-11H2,1H3,(H,17,19).
What are the key properties of benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate?
benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate has a molecular weight of 323.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate is sourced from PubChem (CID 102092416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).