tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C18H26ClFN4O2 — CID 111729453

IUPACtert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1ccc(F)c(Cl)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)23-13-7-8-24(11-13)16(21-4)22-10-12-5-6-15(20)14(19)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyKFKCSDRQFDDLRV-UHFFFAOYSA-N
MW384.88 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729453) has the molecular formula C18H26ClFN4O2 and a molecular weight of 384.88 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729453
Molecular FormulaC18H26ClFN4O2
Molecular Weight384.88 g/mol
Exact Mass384.17
IUPAC Nametert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1ccc(F)c(Cl)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)23-13-7-8-24(11-13)16(21-4)22-10-12-5-6-15(20)14(19)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyKFKCSDRQFDDLRV-UHFFFAOYSA-N
XLogP3.15
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[5-(3-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
CID 22756554
Tert-butyl 2,4-diamino-5-[(3-chlorophenyl)methyl]-1,3,5,9-tetrazaspiro[5.5]undeca-1,3-diene-9-carboxylate
CID 145949316
Tert-butyl 3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 66657160
tert-butyl (3S)-3-[[1-(3-chloro-4-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 66657228
tert-butyl (3S)-3-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate
CID 66657231
[(S)-1-(3-Chloro-2-fluoro-phenyl)-2-dimethylamino-ethyl]-carbamic acid tert-butyl ester
CID 68284556
tert-butyl (2S)-2-[[3-chloro-1-(3-chloro-4-fluorophenyl)propyl]amino]pyrrolidine-1-carboxylate
CID 69179107
tert-butyl (2S)-2-[[1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propyl]amino]pyrrolidine-1-carboxylate
CID 69180580
tert-butyl (2S)-2-[5-(4-chloro-2,5-difluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70850407
Tert-butyl 3-[amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71246605
tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71246606
(S)-tert-butyl 3-(amino(3-chloro-4-fluorophenyl)methyl)pyrrolidine-1-carboxylate
CID 71246607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729453) is tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCc1ccc(F)c(Cl)c1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is KFKCSDRQFDDLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)23-13-7-8-24(11-13)16(21-4)22-10-12-5-6-15(20)14(19)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22)(H,23,25).
What are the key properties of tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 384.88 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).