benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C23H27NO4 — CID 134872641

IUPACbenzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)=CCN(C(=O)OCc1ccccc1)[C@@H](C=O)COCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-19(2)13-14-24(23(26)28-17-21-11-7-4-8-12-21)22(15-25)18-27-16-20-9-5-3-6-10-20/h3-13,15,22H,14,16-18H2,1-2H3/t22-/m0/s1
InChIKeyVGXNSMZOIRMPSP-QFIPXVFZSA-N
MW381.47 g/mol
LogP4.38
Rot. Bonds10

About benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 134872641) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID134872641
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namebenzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)=CCN(C(=O)OCc1ccccc1)[C@@H](C=O)COCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-19(2)13-14-24(23(26)28-17-21-11-7-4-8-12-21)22(15-25)18-27-16-20-9-5-3-6-10-20/h3-13,15,22H,14,16-18H2,1-2H3/t22-/m0/s1
InChIKeyVGXNSMZOIRMPSP-QFIPXVFZSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-benzyl-N-[(2S)-1-oxo-3-(phenylmethoxymethoxy)propan-2-yl]carbamate
CID 102119288
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
acetic acid;phenylmethoxymethylbenzene
CID 175214238
3-methyl-N-(1-phenylmethoxypropan-2-yl)but-2-en-1-amine
CID 131162694
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N,N-dimethylcarbamate
CID 12963450
[(2R)-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 175249859
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 134872641) is benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)=CCN(C(=O)OCc1ccccc1)[C@@H](C=O)COCc1ccccc1.
What is the InChIKey of benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is VGXNSMZOIRMPSP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27NO4/c1-19(2)13-14-24(23(26)28-17-21-11-7-4-8-12-21)22(15-25)18-27-16-20-9-5-3-6-10-20/h3-13,15,22H,14,16-18H2,1-2H3/t22-/m0/s1.
What are the key properties of benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 381.47 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 134872641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).