benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate

C21H31NO5 — CID 135065310

IUPACbenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate
SMILESCCCCCC(CC=O)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-5-6-8-13-18(14-15-23)22(20(25)27-21(2,3)4)19(24)26-16-17-11-9-7-10-12-17/h7,9-12,15,18H,5-6,8,13-14,16H2,1-4H3
InChIKeyFIHCDBOEUJTDBV-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.10
Rot. Bonds9

About benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate

benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate (PubChem CID 135065310) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate
PubChem CID135065310
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namebenzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate
SMILESCCCCCC(CC=O)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-5-6-8-13-18(14-15-23)22(20(25)27-21(2,3)4)19(24)26-16-17-11-9-7-10-12-17/h7,9-12,15,18H,5-6,8,13-14,16H2,1-4H3
InChIKeyFIHCDBOEUJTDBV-UHFFFAOYSA-N
XLogP5.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

((S)-1-Formyl-pentyl)-carbamic acid benzyl ester
CID 13820370
Cbz-N-methyl-DL-phenylalanine
CID 282055
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CID 16105711
Benzyl 2-methyl-4-oxopiperidine-1-carboxylate
CID 46941997
1-Cbz-(S)-2-formylpiperidine
CID 10900960
Benzyl (2R)-2-formylpiperidine-1-carboxylate
CID 40429398
Benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 15286523
Benzyl 8-oxo-5-azaspiro[3.5]nonane-5-carboxylate
CID 130751442
(4S,5R)-3-[(2S)-2-fluorohexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055248
benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate
CID 135064652
Benzyl 3-[acetyl(cyclohexanecarbonyl)amino]-4,4,4-trifluorobutanoate
CID 177699085
(s)-4-Oxo-2-propyl-3,4-dihydro-2h-pyridine-1-carboxylic acid benzyl ester
CID 11482695

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate?
The IUPAC name of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate (CID 135065310) is benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate.
What is the SMILES notation for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate?
The canonical SMILES for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate is CCCCCC(CC=O)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate?
The InChIKey is FIHCDBOEUJTDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-6-8-13-18(14-15-23)22(20(25)27-21(2,3)4)19(24)26-16-17-11-9-7-10-12-17/h7,9-12,15,18H,5-6,8,13-14,16H2,1-4H3.
What are the key properties of benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate?
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate has a molecular weight of 377.48 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-oxooctan-3-yl)carbamate is sourced from PubChem (CID 135065310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).