(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid

C20H29N3O5 — CID 170433435

IUPAC(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC2CCN(C(=O)OCc3ccccc3)CC2)[C@H](CO)C1
InChIInChI=1S/C20H29N3O5/c24-14-18-13-23(19(25)26)11-10-22(18)12-16-6-8-21(9-7-16)20(27)28-15-17-4-2-1-3-5-17/h1-5,16,18,24H,6-15H2,(H,25,26)/t18-/m0/s1
InChIKeyZCAVGCUDYXEHRN-SFHVURJKSA-N
MW391.47 g/mol
LogP1.69
Rot. Bonds5

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

(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 170433435) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
PubChem CID170433435
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC2CCN(C(=O)OCc3ccccc3)CC2)[C@H](CO)C1
InChIInChI=1S/C20H29N3O5/c24-14-18-13-23(19(25)26)11-10-22(18)12-16-6-8-21(9-7-16)20(27)28-15-17-4-2-1-3-5-17/h1-5,16,18,24H,6-15H2,(H,25,26)/t18-/m0/s1
InChIKeyZCAVGCUDYXEHRN-SFHVURJKSA-N
XLogP1.69
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432498
2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433483
(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174241310
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate
CID 165137858
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid (CID 170433435) is (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CC2CCN(C(=O)OCc3ccccc3)CC2)[C@H](CO)C1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is ZCAVGCUDYXEHRN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O5/c24-14-18-13-23(19(25)26)11-10-22(18)12-16-6-8-21(9-7-16)20(27)28-15-17-4-2-1-3-5-17/h1-5,16,18,24H,6-15H2,(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170433435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).