(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid

C21H31N3O4 — CID 170434369

IUPAC(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H31N3O4/c1-16-12-23(20(25)26)13-17(2)24(16)14-18-8-10-22(11-9-18)21(27)28-15-19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyJVXBJGCHYJWDKM-IRXDYDNUSA-N
MW389.50 g/mol
LogP3.11
Rot. Bonds4

About (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid

(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 170434369) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
PubChem CID170434369
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H31N3O4/c1-16-12-23(20(25)26)13-17(2)24(16)14-18-8-10-22(11-9-18)21(27)28-15-19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyJVXBJGCHYJWDKM-IRXDYDNUSA-N
XLogP3.11
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433435
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433483
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174241310
4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432498
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid (CID 170434369) is (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)C[C@H](C)N1CC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is JVXBJGCHYJWDKM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16-12-23(20(25)26)13-17(2)24(16)14-18-8-10-22(11-9-18)21(27)28-15-19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3,(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170434369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).