benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid

C42H48Br2N4O9 — CID 164973898

IUPACbenzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid
SMILESCc1c(Br)cccc1C(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O.Cc1c(Br)cccc1C(=O)O.N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C21H23BrN2O4.C13H18N2O3.C8H7BrO2/c1-14-16(8-5-9-17(14)22)20(26)23-18-12-24(11-10-19(18)25)21(27)28-13-15-6-3-2-4-7-15;14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10;1-5-6(8(10)11)3-2-4-7(5)9/h2-9,18-19,25H,10-13H2,1H3,(H,23,26);1-5,11-12,16H,6-9,14H2;2-4H,1H3,(H,10,11)/t18-,19-;11-,12-;/m00./s1
InChIKeyDMTRIKFFLWKJMM-ZCYVEPQWSA-N
MW912.67 g/mol
LogP6.43
Rot. Bonds7

About benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid

benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid (PubChem CID 164973898) has the molecular formula C42H48Br2N4O9 and a molecular weight of 912.67 g/mol. Its IUPAC name is benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid
PubChem CID164973898
Molecular FormulaC42H48Br2N4O9
Molecular Weight912.67 g/mol
Exact Mass910.18
IUPAC Namebenzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid
SMILESCc1c(Br)cccc1C(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O.Cc1c(Br)cccc1C(=O)O.N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C21H23BrN2O4.C13H18N2O3.C8H7BrO2/c1-14-16(8-5-9-17(14)22)20(26)23-18-12-24(11-10-19(18)25)21(27)28-13-15-6-3-2-4-7-15;14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10;1-5-6(8(10)11)3-2-4-7(5)9/h2-9,18-19,25H,10-13H2,1H3,(H,23,26);1-5,11-12,16H,6-9,14H2;2-4H,1H3,(H,10,11)/t18-,19-;11-,12-;/m00./s1
InChIKeyDMTRIKFFLWKJMM-ZCYVEPQWSA-N
XLogP6.43
TPSA191.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.67
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-hydroxy-3-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 66706152
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
ethyl 4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 68628868
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid?
The IUPAC name of benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid (CID 164973898) is benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid.
What is the SMILES notation for benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid?
The canonical SMILES for benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid is Cc1c(Br)cccc1C(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O.Cc1c(Br)cccc1C(=O)O.N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O.
What is the InChIKey of benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid?
The InChIKey is DMTRIKFFLWKJMM-ZCYVEPQWSA-N. The full InChI is InChI=1S/C21H23BrN2O4.C13H18N2O3.C8H7BrO2/c1-14-16(8-5-9-17(14)22)20(26)23-18-12-24(11-10-19(18)25)21(27)28-13-15-6-3-2-4-7-15;14-11-8-15(7-6-12(11)16)13(17)18-9-10-4-2-1-3-5-10;1-5-6(8(10)11)3-2-4-7(5)9/h2-9,18-19,25H,10-13H2,1H3,(H,23,26);1-5,11-12,16H,6-9,14H2;2-4H,1H3,(H,10,11)/t18-,19-;11-,12-;/m00./s1.
What are the key properties of benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid?
benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid has a molecular weight of 912.67 g/mol, XLogP of 6.43, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-amino-4-hydroxypiperidine-1-carboxylate;benzyl (3S,4S)-3-[(3-bromo-2-methylbenzoyl)amino]-4-hydroxypiperidine-1-carboxylate;3-bromo-2-methylbenzoic acid is sourced from PubChem (CID 164973898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).