(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid

C19H28N2O4 — CID 70049235

IUPAC(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1C(CNC(=O)OCc2ccccc2)CCCN1C(=O)O
InChIInChI=1S/C19H28N2O4/c1-19(2,3)16-15(10-7-11-21(16)18(23)24)12-20-17(22)25-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,20,22)(H,23,24)/t15?,16-/m0/s1
InChIKeyQBNVKIIPCWFNHU-LYKKTTPLSA-N
MW348.44 g/mol
LogP3.72
Rot. Bonds4

About (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid

(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid (PubChem CID 70049235) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
PubChem CID70049235
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)[C@@H]1C(CNC(=O)OCc2ccccc2)CCCN1C(=O)O
InChIInChI=1S/C19H28N2O4/c1-19(2,3)16-15(10-7-11-21(16)18(23)24)12-20-17(22)25-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,20,22)(H,23,24)/t15?,16-/m0/s1
InChIKeyQBNVKIIPCWFNHU-LYKKTTPLSA-N
XLogP3.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
benzyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
CID 59362143
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
CID 68603488
2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175366558
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 71648853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid (CID 70049235) is (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid is CC(C)(C)[C@@H]1C(CNC(=O)OCc2ccccc2)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid?
The InChIKey is QBNVKIIPCWFNHU-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)16-15(10-7-11-21(16)18(23)24)12-20-17(22)25-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,20,22)(H,23,24)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid?
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 70049235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).