benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate

C22H31NO4 — CID 54235471

IUPACbenzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
SMILESO=C(NC[C@H]1[C@@H](CC=CCCCCO)[C@H]2CC[C@@H]1O2)OCc1ccccc1
InChIInChI=1S/C22H31NO4/c24-14-8-3-1-2-7-11-18-19(21-13-12-20(18)27-21)15-23-22(25)26-16-17-9-5-4-6-10-17/h2,4-7,9-10,18-21,24H,1,3,8,11-16H2,(H,23,25)/t18-,19+,20-,21+/m1/s1
InChIKeyQMGNYQHJOUTVSF-MHTWAQMVSA-N
MW373.49 g/mol
LogP3.82
Rot. Bonds10

About benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate

benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate (PubChem CID 54235471) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
PubChem CID54235471
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Namebenzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
SMILESO=C(NC[C@H]1[C@@H](CC=CCCCCO)[C@H]2CC[C@@H]1O2)OCc1ccccc1
InChIInChI=1S/C22H31NO4/c24-14-8-3-1-2-7-11-18-19(21-13-12-20(18)27-21)15-23-22(25)26-16-17-9-5-4-6-10-17/h2,4-7,9-10,18-21,24H,1,3,8,11-16H2,(H,23,25)/t18-,19+,20-,21+/m1/s1
InChIKeyQMGNYQHJOUTVSF-MHTWAQMVSA-N
XLogP3.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-3-phenylurea
CID 72594978
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
(Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
CID 70481703
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239
methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
CID 167312497
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate (CID 54235471) is benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate is O=C(NC[C@H]1[C@@H](CC=CCCCCO)[C@H]2CC[C@@H]1O2)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate?
The InChIKey is QMGNYQHJOUTVSF-MHTWAQMVSA-N. The full InChI is InChI=1S/C22H31NO4/c24-14-8-3-1-2-7-11-18-19(21-13-12-20(18)27-21)15-23-22(25)26-16-17-9-5-4-6-10-17/h2,4-7,9-10,18-21,24H,1,3,8,11-16H2,(H,23,25)/t18-,19+,20-,21+/m1/s1.
What are the key properties of benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate?
benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate has a molecular weight of 373.49 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate is sourced from PubChem (CID 54235471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).