1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid

C16H27N3O4 — CID 122014204

IUPAC1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)CC[C@H]1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H27N3O4/c1-16(2,3)13-11(6-7-12(20)18-13)17-15(23)19-8-4-5-10(9-19)14(21)22/h10-11,13H,4-9H2,1-3H3,(H,17,23)(H,18,20)(H,21,22)/t10?,11-,13-/m1/s1
InChIKeyYDGZVXHWUMKEQG-LIXJUXSLSA-N
MW325.41 g/mol
LogP1.19
Rot. Bonds2

About 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid

1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122014204) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122014204
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)CC[C@H]1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H27N3O4/c1-16(2,3)13-11(6-7-12(20)18-13)17-15(23)19-8-4-5-10(9-19)14(21)22/h10-11,13H,4-9H2,1-3H3,(H,17,23)(H,18,20)(H,21,22)/t10?,11-,13-/m1/s1
InChIKeyYDGZVXHWUMKEQG-LIXJUXSLSA-N
XLogP1.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylcyclopropyl)carbamoyl]piperidine-3-carboxylic acid
CID 62409221
(3S)-1-[(2-methylcycloheptyl)carbamoyl]piperidine-3-carboxylic acid
CID 81123969
1-[(2-methyloxolan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 82727888
1-[(1,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 114505369
(3R)-1-[(1-methyl-2,6-dioxopiperidin-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120954
(3R)-1-[(3-ethyl-2-methylcyclopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 81119833
(3R)-1-[(2-oxopiperidin-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120603
1-[(2-phenylcyclopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 122001829
(3S)-1-[(3,5-dimethylcyclohexyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126261
(3R)-1-[(1-methylpiperidin-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120892
(3S)-1-[(4,4-dimethylcyclohexyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125593
(3R)-1-(2,4,4-trimethylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81120315

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122014204) is 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)CC[C@H]1NC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is YDGZVXHWUMKEQG-LIXJUXSLSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-16(2,3)13-11(6-7-12(20)18-13)17-15(23)19-8-4-5-10(9-19)14(21)22/h10-11,13H,4-9H2,1-3H3,(H,17,23)(H,18,20)(H,21,22)/t10?,11-,13-/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid?
1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122014204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).