tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate

C16H23BrN2O2 — CID 97057064

IUPACtert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-8-12(11-19)10-18-14-7-5-4-6-13(14)17/h4-7,12,18H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyAJNMIQBBXKGHBR-LBPRGKRZSA-N
MW355.28 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 97057064) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID97057064
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-8-12(11-19)10-18-14-7-5-4-6-13(14)17/h4-7,12,18H,8-11H2,1-3H3/t12-/m0/s1
InChIKeyAJNMIQBBXKGHBR-LBPRGKRZSA-N
XLogP4.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl (3R)-3-[[[3-(methylamino)quinoxalin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167816
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate
CID 142592186
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate (CID 97057064) is tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccccc2Br)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is AJNMIQBBXKGHBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-8-12(11-19)10-18-14-7-5-4-6-13(14)17/h4-7,12,18H,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97057064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).