tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C18H24N6O4 — CID 142772821

IUPACtert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cn3cc(/C(N)=N/O)ccc3n2)C1
InChIInChI=1S/C18H24N6O4/c1-18(2,3)28-17(26)23-7-6-12(9-23)16(25)21-13-10-24-8-11(15(19)22-27)4-5-14(24)20-13/h4-5,8,10,12,27H,6-7,9H2,1-3H3,(H2,19,22)(H,21,25)/t12-/m0/s1
InChIKeyHYYRXXOUECUGBC-LBPRGKRZSA-N
MW388.43 g/mol
LogP1.62
Rot. Bonds3

About tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142772821) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID142772821
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Nametert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cn3cc(/C(N)=N/O)ccc3n2)C1
InChIInChI=1S/C18H24N6O4/c1-18(2,3)28-17(26)23-7-6-12(9-23)16(25)21-13-10-24-8-11(15(19)22-27)4-5-14(24)20-13/h4-5,8,10,12,27H,6-7,9H2,1-3H3,(H2,19,22)(H,21,25)/t12-/m0/s1
InChIKeyHYYRXXOUECUGBC-LBPRGKRZSA-N
XLogP1.62
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 141485083
[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
CID 140853861
(3S)-3-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980831
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 56794868
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
CID 175135124
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 142772821) is tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cn3cc(/C(N)=N/O)ccc3n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HYYRXXOUECUGBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-18(2,3)28-17(26)23-7-6-12(9-23)16(25)21-13-10-24-8-11(15(19)22-27)4-5-14(24)20-13/h4-5,8,10,12,27H,6-7,9H2,1-3H3,(H2,19,22)(H,21,25)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142772821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).