(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C18H25BrN2O4 — CID 51440735

IUPAC(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](NCc2cccc(Br)c2)[C@@H](C(=O)O)C1
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-8-7-15(14(11-21)16(22)23)20-10-12-5-4-6-13(19)9-12/h4-6,9,14-15,20H,7-8,10-11H2,1-3H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyYYTFVGJAEBHGIH-GJZGRUSLSA-N
MW413.31 g/mol
LogP3.25
Rot. Bonds4

About (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 51440735) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID51440735
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](NCc2cccc(Br)c2)[C@@H](C(=O)O)C1
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-8-7-15(14(11-21)16(22)23)20-10-12-5-4-6-13(19)9-12/h4-6,9,14-15,20H,7-8,10-11H2,1-3H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyYYTFVGJAEBHGIH-GJZGRUSLSA-N
XLogP3.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440731
4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76853997
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
4-(cyclopropylmethylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 154574961
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride
CID 76854057
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 51440735) is (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](NCc2cccc(Br)c2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is YYTFVGJAEBHGIH-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-8-7-15(14(11-21)16(22)23)20-10-12-5-4-6-13(19)9-12/h4-6,9,14-15,20H,7-8,10-11H2,1-3H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 413.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51440735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).