tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate

C16H23BrN2O2 — CID 96951609

IUPACtert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NCc2cccc(Br)c2)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-8-7-14(11-19)18-10-12-5-4-6-13(17)9-12/h4-6,9,14,18H,7-8,10-11H2,1-3H3/t14-/m1/s1
InChIKeyPRMNJZYGYAPRJX-CQSZACIVSA-N
MW355.28 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 96951609) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
PubChem CID96951609
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nametert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NCc2cccc(Br)c2)C1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-8-7-14(11-19)18-10-12-5-4-6-13(17)9-12/h4-6,9,14,18H,7-8,10-11H2,1-3H3/t14-/m1/s1
InChIKeyPRMNJZYGYAPRJX-CQSZACIVSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735
(3R,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440731
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate (CID 96951609) is tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NCc2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is PRMNJZYGYAPRJX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-8-7-14(11-19)18-10-12-5-4-6-13(17)9-12/h4-6,9,14,18H,7-8,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96951609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).