tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate

C19H20Cl2F2N4O2 — CID 86609209

IUPACtert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2cc(Cl)ncn2)C[C@@H]1c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H20Cl2F2N4O2/c1-19(2,3)29-18(28)26-15-8-27(17-6-16(21)24-9-25-17)7-11(15)10-4-13(22)14(23)5-12(10)20/h4-6,9,11,15H,7-8H2,1-3H3,(H,26,28)/t11-,15+/m1/s1
InChIKeyBDVPZMCOOKUNKX-ABAIWWIYSA-N
MW445.30 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 86609209) has the molecular formula C19H20Cl2F2N4O2 and a molecular weight of 445.30 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID86609209
Molecular FormulaC19H20Cl2F2N4O2
Molecular Weight445.30 g/mol
Exact Mass444.09
IUPAC Nametert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2cc(Cl)ncn2)C[C@@H]1c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H20Cl2F2N4O2/c1-19(2,3)29-18(28)26-15-8-27(17-6-16(21)24-9-25-17)7-11(15)10-4-13(22)14(23)5-12(10)20/h4-6,9,11,15H,7-8H2,1-3H3,(H,26,28)/t11-,15+/m1/s1
InChIKeyBDVPZMCOOKUNKX-ABAIWWIYSA-N
XLogP4.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216670
tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 66742614
tert-butyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66695985
methyl 2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 144535297
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123676465
tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 123356918
tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 123710983
tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 66606033
tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 66692513
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71632384
[(3R,4S)-1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 87912830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate (CID 86609209) is tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2cc(Cl)ncn2)C[C@@H]1c1cc(F)c(F)cc1Cl.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is BDVPZMCOOKUNKX-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H20Cl2F2N4O2/c1-19(2,3)29-18(28)26-15-8-27(17-6-16(21)24-9-25-17)7-11(15)10-4-13(22)14(23)5-12(10)20/h4-6,9,11,15H,7-8H2,1-3H3,(H,26,28)/t11-,15+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 445.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-(2-chloro-4,5-difluorophenyl)-1-(6-chloropyrimidin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86609209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).