benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate

C16H23NO3 — CID 10869586

IUPACbenzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
SMILESC/C=C/[C@@H](O)CN(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H23NO3/c1-4-8-15(18)11-17(13(2)3)16(19)20-12-14-9-6-5-7-10-14/h4-10,13,15,18H,11-12H2,1-3H3/b8-4+/t15-/m1/s1
InChIKeyDDPJGWORTXIADR-SGJXGLNRSA-N
MW277.36 g/mol
LogP2.97
Rot. Bonds6

About benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate

benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate (PubChem CID 10869586) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
PubChem CID10869586
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
SMILESC/C=C/[C@@H](O)CN(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H23NO3/c1-4-8-15(18)11-17(13(2)3)16(19)20-12-14-9-6-5-7-10-14/h4-10,13,15,18H,11-12H2,1-3H3/b8-4+/t15-/m1/s1
InChIKeyDDPJGWORTXIADR-SGJXGLNRSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.97
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

benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 139267795
benzyl N,N-dimethylcarbamate
CID 12963450
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl 2-methyl-3-(N-methylanilino)propanoate
CID 106484216
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
benzyl N-[(2R)-2-methyl-4-oxobutyl]-N-phenylcarbamate
CID 162403340
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate (CID 10869586) is benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate is C/C=C/[C@@H](O)CN(C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate?
The InChIKey is DDPJGWORTXIADR-SGJXGLNRSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-8-15(18)11-17(13(2)3)16(19)20-12-14-9-6-5-7-10-14/h4-10,13,15,18H,11-12H2,1-3H3/b8-4+/t15-/m1/s1.
What are the key properties of benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate?
benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate has a molecular weight of 277.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 10869586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).