tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C19H27N3O5 — CID 91332370

IUPACtert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC1CC(c2ccc(C(N)=NO)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)22-11-12(10-16(23)26-4)9-15(22)13-5-7-14(8-6-13)17(20)21-25/h5-8,12,15,25H,9-11H2,1-4H3,(H2,20,21)
InChIKeyGYSBQBSHCRHBOV-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 91332370) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID91332370
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC1CC(c2ccc(C(N)=NO)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)22-11-12(10-16(23)26-4)9-15(22)13-5-7-14(8-6-13)17(20)21-25/h5-8,12,15,25H,9-11H2,1-4H3,(H2,20,21)
InChIKeyGYSBQBSHCRHBOV-UHFFFAOYSA-N
XLogP2.64
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 124662507
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (3S,5S)-3-hydroxy-5-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177330273
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
CID 163862588
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 8-(N'-hydroxycarbamimidoyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 173025031
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 91332370) is tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)CC1CC(c2ccc(C(N)=NO)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is GYSBQBSHCRHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-19(2,3)27-18(24)22-11-12(10-16(23)26-4)9-15(22)13-5-7-14(8-6-13)17(20)21-25/h5-8,12,15,25H,9-11H2,1-4H3,(H2,20,21).
What are the key properties of tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91332370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).