4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid

C17H26N2O3S — CID 66689672

IUPAC4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)S(=O)NC(c1ccccc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)23(22)18-15(13-7-5-4-6-8-13)14-9-11-19(12-10-14)16(20)21/h4-8,14-15,18H,9-12H2,1-3H3,(H,20,21)
InChIKeyRLJIZHGJAPRBCY-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.17
Rot. Bonds4

About 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid

4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid (PubChem CID 66689672) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid
PubChem CID66689672
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)S(=O)NC(c1ccccc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)23(22)18-15(13-7-5-4-6-8-13)14-9-11-19(12-10-14)16(20)21/h4-8,14-15,18H,9-12H2,1-3H3,(H,20,21)
InChIKeyRLJIZHGJAPRBCY-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(R)-amino(phenyl)methyl]piperidine-1-carboxylic acid
CID 66689619
4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 152567393
4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 58080228
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
N-[cyclopentyl(phenyl)methyl]-3-methylpyrrolidine-1-carboxamide
CID 86880652
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 146485682
2-amino-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide
CID 61265413
(S)-2-methyl-N-[(1R)-3-oxo-1-phenylbutyl]propane-2-sulfinamide
CID 11288614
N-(2,2-dimethyl-1-phenylpropyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438235
(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 166114990
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110357769
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid (CID 66689672) is 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid is CC(C)(C)S(=O)NC(c1ccccc1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid?
The InChIKey is RLJIZHGJAPRBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)23(22)18-15(13-7-5-4-6-8-13)14-9-11-19(12-10-14)16(20)21/h4-8,14-15,18H,9-12H2,1-3H3,(H,20,21).
What are the key properties of 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid?
4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66689672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).