benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate

C21H35NO4 — CID 140979955

IUPACbenzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
SMILESCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-12-15-20(24)19(16-23)22-21(25)26-17-18-13-10-9-11-14-18/h9-11,13-14,19-20,23-24H,2-8,12,15-17H2,1H3,(H,22,25)/t19-,20-/m0/s1
InChIKeyFLVGPGKNIXESTI-PMACEKPBSA-N
MW365.51 g/mol
LogP4.17
Rot. Bonds14

About benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate

benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate (PubChem CID 140979955) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
PubChem CID140979955
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Namebenzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
SMILESCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-12-15-20(24)19(16-23)22-21(25)26-17-18-13-10-9-11-14-18/h9-11,13-14,19-20,23-24H,2-8,12,15-17H2,1H3,(H,22,25)/t19-,20-/m0/s1
InChIKeyFLVGPGKNIXESTI-PMACEKPBSA-N
XLogP4.17
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 131068956
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benzyl 2-hydroxydecanoate
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undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
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benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
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pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
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CID 91699627

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate (CID 140979955) is benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate is CCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate?
The InChIKey is FLVGPGKNIXESTI-PMACEKPBSA-N. The full InChI is InChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-12-15-20(24)19(16-23)22-21(25)26-17-18-13-10-9-11-14-18/h9-11,13-14,19-20,23-24H,2-8,12,15-17H2,1H3,(H,22,25)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate?
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate has a molecular weight of 365.51 g/mol, XLogP of 4.17, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate is sourced from PubChem (CID 140979955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).