benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate

C18H23NO4 — CID 10781742

IUPACbenzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate
SMILESC=C1C[C@H]([C@H](CC(C)C)NC(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C18H23NO4/c1-12(2)9-15(16-10-13(3)17(20)23-16)19-18(21)22-11-14-7-5-4-6-8-14/h4-8,12,15-16H,3,9-11H2,1-2H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyAVFMQDOBTLUQEI-JKSUJKDBSA-N
MW317.38 g/mol
LogP3.20
Rot. Bonds6

About benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate

benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate (PubChem CID 10781742) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate
PubChem CID10781742
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namebenzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate
SMILESC=C1C[C@H]([C@H](CC(C)C)NC(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C18H23NO4/c1-12(2)9-15(16-10-13(3)17(20)23-16)19-18(21)22-11-14-7-5-4-6-8-14/h4-8,12,15-16H,3,9-11H2,1-2H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyAVFMQDOBTLUQEI-JKSUJKDBSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 154732779
ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate
CID 45139928
methyl (1S,3R)-3-{[(benzyloxy)carbonyl]amino}cyclopentane-1-carboxylate
CID 66545226
Tert-butyl 5-(((benzyloxy)carbonyl)amino)pentanoate
CID 10638439
benzyl N-[(3R)-5-oxo-4,4-dipropyloxolan-3-yl]carbamate
CID 6918598
benzyl N-[(3S)-5-oxo-4,4-dipropyloxolan-3-yl]carbamate
CID 9948941
Benzyl 4-(5-oxopyrrolidin-2-yl)butanoate
CID 44364452
N-tert-butoxycarbonylphenylalanine benzyl ester
CID 128332
N6-[(Phenylmethoxy)carbonyl]-L-lysine 1,1-dimethylethyl ester
CID 1581102
benzyl N-(5,5-dimethyl-2-oxooxolan-3-yl)carbamate
CID 74929537
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866
[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopentyl] acetate
CID 11011290

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate (CID 10781742) is benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate is C=C1C[C@H]([C@H](CC(C)C)NC(=O)OCc2ccccc2)OC1=O.
What is the InChIKey of benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate?
The InChIKey is AVFMQDOBTLUQEI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(2)9-15(16-10-13(3)17(20)23-16)19-18(21)22-11-14-7-5-4-6-8-14/h4-8,12,15-16H,3,9-11H2,1-2H3,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate?
benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate has a molecular weight of 317.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-3-methyl-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]butyl]carbamate is sourced from PubChem (CID 10781742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).