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

C19H21BrF2N4O2 — CID 66742947

IUPACtert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(Br)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21BrF2N4O2/c1-19(2,3)28-18(27)25-16-10-26(17-23-7-11(20)8-24-17)9-14(16)13-6-12(21)4-5-15(13)22/h4-8,14,16H,9-10H2,1-3H3,(H,25,27)/t14-,16+/m1/s1
InChIKeyFWCJOECIEHVZHM-ZBFHGGJFSA-N
MW455.30 g/mol
LogP4.01
Rot. Bonds3

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

tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 66742947) has the molecular formula C19H21BrF2N4O2 and a molecular weight of 455.30 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID66742947
Molecular FormulaC19H21BrF2N4O2
Molecular Weight455.30 g/mol
Exact Mass454.08
IUPAC Nametert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(Br)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21BrF2N4O2/c1-19(2,3)28-18(27)25-16-10-26(17-23-7-11(20)8-24-17)9-14(16)13-6-12(21)4-5-15(13)22/h4-8,14,16H,9-10H2,1-3H3,(H,25,27)/t14-,16+/m1/s1
InChIKeyFWCJOECIEHVZHM-ZBFHGGJFSA-N
XLogP4.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 66742947) is tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2ncc(Br)cn2)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is FWCJOECIEHVZHM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H21BrF2N4O2/c1-19(2,3)28-18(27)25-16-10-26(17-23-7-11(20)8-24-17)9-14(16)13-6-12(21)4-5-15(13)22/h4-8,14,16H,9-10H2,1-3H3,(H,25,27)/t14-,16+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 455.30 g/mol, XLogP of 4.01, 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)-1-(5-bromopyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66742947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).