benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate

C22H33NO3 — CID 11760161

IUPACbenzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate
SMILESC=C(CCC[C@H](C)NC(=O)OCc1ccccc1)CCC(=O)CCCC
InChIInChI=1S/C22H33NO3/c1-4-5-14-21(24)16-15-18(2)10-9-11-19(3)23-22(25)26-17-20-12-7-6-8-13-20/h6-8,12-13,19H,2,4-5,9-11,14-17H2,1,3H3,(H,23,25)/t19-/m0/s1
InChIKeyUVJOBAMQDVEFAF-IBGZPJMESA-N
MW359.51 g/mol
LogP5.57
Rot. Bonds13

About benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate

benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate (PubChem CID 11760161) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate
PubChem CID11760161
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namebenzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate
SMILESC=C(CCC[C@H](C)NC(=O)OCc1ccccc1)CCC(=O)CCCC
InChIInChI=1S/C22H33NO3/c1-4-5-14-21(24)16-15-18(2)10-9-11-19(3)23-22(25)26-17-20-12-7-6-8-13-20/h6-8,12-13,19H,2,4-5,9-11,14-17H2,1,3H3,(H,23,25)/t19-/m0/s1
InChIKeyUVJOBAMQDVEFAF-IBGZPJMESA-N
XLogP5.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-(4-methylheptan-2-yl)carbamate
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benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
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ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
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6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
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benzyl N-pent-4-en-2-ylcarbamate
CID 50916610

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate (CID 11760161) is benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate is C=C(CCC[C@H](C)NC(=O)OCc1ccccc1)CCC(=O)CCCC.
What is the InChIKey of benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate?
The InChIKey is UVJOBAMQDVEFAF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33NO3/c1-4-5-14-21(24)16-15-18(2)10-9-11-19(3)23-22(25)26-17-20-12-7-6-8-13-20/h6-8,12-13,19H,2,4-5,9-11,14-17H2,1,3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate?
benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate has a molecular weight of 359.51 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-methylidene-9-oxotridecan-2-yl]carbamate is sourced from PubChem (CID 11760161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).