lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate

C17H23LiN4O3 — CID 175506318

IUPAClithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCN(c2cnc([C-]=O)cn2)C1.[Li+]
InChIInChI=1S/C17H23N4O3.Li/c1-17(2,3)24-16(23)21(13-4-5-13)14-6-7-20(10-14)15-9-18-12(11-22)8-19-15;/h8-9,13-14H,4-7,10H2,1-3H3;/q-1;+1/t14-;/m1./s1
InChIKeyAHDSQKYRLDBORT-PFEQFJNWSA-N
MW338.34 g/mol
LogP-1.08
Rot. Bonds4

About lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate

lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 175506318) has the molecular formula C17H23LiN4O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namelithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID175506318
Molecular FormulaC17H23LiN4O3
Molecular Weight338.34 g/mol
Exact Mass338.19
IUPAC Namelithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCN(c2cnc([C-]=O)cn2)C1.[Li+]
InChIInChI=1S/C17H23N4O3.Li/c1-17(2,3)24-16(23)21(13-4-5-13)14-6-7-20(10-14)15-9-18-12(11-22)8-19-15;/h8-9,13-14H,4-7,10H2,1-3H3;/q-1;+1/t14-;/m1./s1
InChIKeyAHDSQKYRLDBORT-PFEQFJNWSA-N
XLogP-1.08
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 175963719
CID 175963719
5-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 166507581
tert-butyl N-[1-(6-chloro-1,5-naphthyridin-2-yl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 162433725
tert-butyl N-cyclopropyl-N-[1-[5-[(6-hydroxy-2-methylindazol-5-yl)carbamoyl]pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 168891834
tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 59704510
tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3-fluorocyclobutyl)carbamate
CID 167503935
tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate
CID 167504022
tert-butyl N-[1-(3-bromo-5-methyl-2-pyridinyl)piperidin-4-yl]-N-cyclohexylcarbamate
CID 118263665
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
tert-butyl N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 66798728
tert-butyl 1-(5-bromopyrazin-2-yl)piperidine-4-carboxylate
CID 139550884
methyl 5-bromo-6-[4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 118267207

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate (CID 175506318) is lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCN(c2cnc([C-]=O)cn2)C1.[Li+].
What is the InChIKey of lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is AHDSQKYRLDBORT-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H23N4O3.Li/c1-17(2,3)24-16(23)21(13-4-5-13)14-6-7-20(10-14)15-9-18-12(11-22)8-19-15;/h8-9,13-14H,4-7,10H2,1-3H3;/q-1;+1/t14-;/m1./s1.
What are the key properties of lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 338.34 g/mol, XLogP of -1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175506318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).