tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate

C24H34ClF2N3O3 — CID 170581139

IUPACtert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)C1
InChIInChI=1S/C24H34ClF2N3O3/c1-23(2,3)33-22(32)28-13-24(4)11-12-30(14-24)21(31)29-20(15-7-5-6-8-15)18-17(26)10-9-16(25)19(18)27/h9-10,15,20H,5-8,11-14H2,1-4H3,(H,28,32)(H,29,31)/t20-,24?/m0/s1
InChIKeyITOURQAJNWHYBH-QHELBMECSA-N
MW486.00 g/mol
LogP5.80
Rot. Bonds5

About tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate (PubChem CID 170581139) has the molecular formula C24H34ClF2N3O3 and a molecular weight of 486.00 g/mol. Its IUPAC name is tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate
PubChem CID170581139
Molecular FormulaC24H34ClF2N3O3
Molecular Weight486.00 g/mol
Exact Mass485.23
IUPAC Nametert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)C1
InChIInChI=1S/C24H34ClF2N3O3/c1-23(2,3)33-22(32)28-13-24(4)11-12-30(14-24)21(31)29-20(15-7-5-6-8-15)18-17(26)10-9-16(25)19(18)27/h9-10,15,20H,5-8,11-14H2,1-4H3,(H,28,32)(H,29,31)/t20-,24?/m0/s1
InChIKeyITOURQAJNWHYBH-QHELBMECSA-N
XLogP5.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.00
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl (3S)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66693527
tert-butyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66695985
rac-4-({[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]-amino}-methyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 67095317
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 1-benzyl-4-(2-chloro-4,5-difluorophenyl)pyrrolidin-3-ylcarbamate
CID 69608845
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-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate (CID 170581139) is tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate is CC1(CNC(=O)OC(C)(C)C)CCN(C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)C1.
What is the InChIKey of tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate?
The InChIKey is ITOURQAJNWHYBH-QHELBMECSA-N. The full InChI is InChI=1S/C24H34ClF2N3O3/c1-23(2,3)33-22(32)28-13-24(4)11-12-30(14-24)21(31)29-20(15-7-5-6-8-15)18-17(26)10-9-16(25)19(18)27/h9-10,15,20H,5-8,11-14H2,1-4H3,(H,28,32)(H,29,31)/t20-,24?/m0/s1.
What are the key properties of tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate has a molecular weight of 486.00 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-3-methylpyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 170581139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).