benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate

C21H30N2O4 — CID 167414443

IUPACbenzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate
SMILESC=C[C@@H](CC1CC(NC(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-5-17(22-19(24)26-14-15-9-7-6-8-10-15)11-16-12-18(13-16)23-20(25)27-21(2,3)4/h5-10,16-18H,1,11-14H2,2-4H3,(H,22,24)(H,23,25)/t16?,17-,18?/m0/s1
InChIKeyWPIAIOKISSORDK-ADKAHSJRSA-N
MW374.48 g/mol
LogP4.16
Rot. Bonds7

About benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate

benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate (PubChem CID 167414443) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate
PubChem CID167414443
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namebenzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate
SMILESC=C[C@@H](CC1CC(NC(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-5-17(22-19(24)26-14-15-9-7-6-8-10-15)11-16-12-18(13-16)23-20(25)27-21(2,3)4/h5-10,16-18H,1,11-14H2,2-4H3,(H,22,24)(H,23,25)/t16?,17-,18?/m0/s1
InChIKeyWPIAIOKISSORDK-ADKAHSJRSA-N
XLogP4.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 67265797
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
[(2R)-1-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]propan-2-yl] N-benzylcarbamate
CID 162390398
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate (CID 167414443) is benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate is C=C[C@@H](CC1CC(NC(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate?
The InChIKey is WPIAIOKISSORDK-ADKAHSJRSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-17(22-19(24)26-14-15-9-7-6-8-10-15)11-16-12-18(13-16)23-20(25)27-21(2,3)4/h5-10,16-18H,1,11-14H2,2-4H3,(H,22,24)(H,23,25)/t16?,17-,18?/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate?
benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate has a molecular weight of 374.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate is sourced from PubChem (CID 167414443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).