tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate

C25H29N3O5 — CID 176533978

IUPACtert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate
SMILESC=CC1(NC(=O)C2=C(OCc3ccccc3)C(=C=O)C=CN2NC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C25H29N3O5/c1-5-25(13-9-14-25)26-22(30)20-21(32-17-18-10-7-6-8-11-18)19(16-29)12-15-28(20)27-23(31)33-24(2,3)4/h5-8,10-12,15H,1,9,13-14,17H2,2-4H3,(H,26,30)(H,27,31)
InChIKeyMZZHNXGMCNORLI-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate

tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate (PubChem CID 176533978) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate
PubChem CID176533978
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nametert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate
SMILESC=CC1(NC(=O)C2=C(OCc3ccccc3)C(=C=O)C=CN2NC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C25H29N3O5/c1-5-25(13-9-14-25)26-22(30)20-21(32-17-18-10-7-6-8-11-18)19(16-29)12-15-28(20)27-23(31)33-24(2,3)4/h5-8,10-12,15H,1,9,13-14,17H2,2-4H3,(H,26,30)(H,27,31)
InChIKeyMZZHNXGMCNORLI-UHFFFAOYSA-N
XLogP3.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(1-ethenylcyclobutyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 156780552
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71081748
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate
CID 174561164
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]pent-4-enoate
CID 18340151
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
CID 158392028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate (CID 176533978) is tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate is C=CC1(NC(=O)C2=C(OCc3ccccc3)C(=C=O)C=CN2NC(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate?
The InChIKey is MZZHNXGMCNORLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-25(13-9-14-25)26-22(30)20-21(32-17-18-10-7-6-8-11-18)19(16-29)12-15-28(20)27-23(31)33-24(2,3)4/h5-8,10-12,15H,1,9,13-14,17H2,2-4H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate?
tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate has a molecular weight of 451.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1-ethenylcyclobutyl)carbamoyl]-4-(oxomethylidene)-3-phenylmethoxy-1-pyridinyl]carbamate is sourced from PubChem (CID 176533978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).