(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C20H27N3O4 — CID 174241310

IUPAC(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(CN2C[C@H]3C[C@@H]2CN3C(=O)O)CC1
InChIInChI=1S/C20H27N3O4/c24-19(25)23-13-17-10-18(23)12-22(17)11-15-6-8-21(9-7-15)20(26)27-14-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2,(H,24,25)/t17-,18-/m1/s1
InChIKeyPZIVSRQEPKYFPX-QZTJIDSGSA-N
MW373.45 g/mol
LogP2.47
Rot. Bonds4

About (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 174241310) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID174241310
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(CN2C[C@H]3C[C@@H]2CN3C(=O)O)CC1
InChIInChI=1S/C20H27N3O4/c24-19(25)23-13-17-10-18(23)12-22(17)11-15-6-8-21(9-7-15)20(26)27-14-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2,(H,24,25)/t17-,18-/m1/s1
InChIKeyPZIVSRQEPKYFPX-QZTJIDSGSA-N
XLogP2.47
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.47
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
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
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 124666366

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 174241310) is (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(OCc1ccccc1)N1CCC(CN2C[C@H]3C[C@@H]2CN3C(=O)O)CC1.
What is the InChIKey of (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PZIVSRQEPKYFPX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-19(25)23-13-17-10-18(23)12-22(17)11-15-6-8-21(9-7-15)20(26)27-14-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2,(H,24,25)/t17-,18-/m1/s1.
What are the key properties of (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 174241310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).