[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate

C21H29N3O6 — CID 170765411

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(OC(=O)N2CC(NC(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-19(26)22-15-9-17(10-15)29-20(27)24-11-16(12-24)23-18(25)28-13-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyJGKSMCXQSDOIKW-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.79
Rot. Bonds5

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate

[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate (PubChem CID 170765411) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
PubChem CID170765411
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(OC(=O)N2CC(NC(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-19(26)22-15-9-17(10-15)29-20(27)24-11-16(12-24)23-18(25)28-13-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyJGKSMCXQSDOIKW-UHFFFAOYSA-N
XLogP2.79
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
benzyl (3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilyloxypiperidine-1-carboxylate
CID 162347089
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate (CID 170765411) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate is CC(C)(C)OC(=O)NC1CC(OC(=O)N2CC(NC(=O)OCc3ccccc3)C2)C1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate?
The InChIKey is JGKSMCXQSDOIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-21(2,3)30-19(26)22-15-9-17(10-15)29-20(27)24-11-16(12-24)23-18(25)28-13-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate is sourced from PubChem (CID 170765411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).