tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate

C20H23BrCl2N4O3 — CID 66856364

IUPACtert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CN(c2ncc(Br)cn2)C[C@@H]1O
InChIInChI=1S/C20H23BrCl2N4O3/c1-20(2,3)30-19(29)27(9-12-4-5-14(22)6-15(12)23)16-10-26(11-17(16)28)18-24-7-13(21)8-25-18/h4-8,16-17,28H,9-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyRQVJFHWTYLVVBB-IRXDYDNUSA-N
MW518.24 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate

tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate (PubChem CID 66856364) has the molecular formula C20H23BrCl2N4O3 and a molecular weight of 518.24 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate
PubChem CID66856364
Molecular FormulaC20H23BrCl2N4O3
Molecular Weight518.24 g/mol
Exact Mass516.03
IUPAC Nametert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CN(c2ncc(Br)cn2)C[C@@H]1O
InChIInChI=1S/C20H23BrCl2N4O3/c1-20(2,3)30-19(29)27(9-12-4-5-14(22)6-15(12)23)16-10-26(11-17(16)28)18-24-7-13(21)8-25-18/h4-8,16-17,28H,9-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyRQVJFHWTYLVVBB-IRXDYDNUSA-N
XLogP4.53
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.24
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate (CID 66856364) is tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CN(c2ncc(Br)cn2)C[C@@H]1O.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate?
The InChIKey is RQVJFHWTYLVVBB-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H23BrCl2N4O3/c1-20(2,3)30-19(29)27(9-12-4-5-14(22)6-15(12)23)16-10-26(11-17(16)28)18-24-7-13(21)8-25-18/h4-8,16-17,28H,9-11H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate?
tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate has a molecular weight of 518.24 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-(5-bromopyrimidin-2-yl)-4-hydroxypyrrolidin-3-yl]-N-[(2,4-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 66856364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).