tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate

C15H28N2O4 — CID 97092176

IUPACtert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate
SMILESC[C@H]1CCC[C@@H](CO)N1C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-11-6-5-7-12(10-18)17(11)13(19)8-9-16-14(20)21-15(2,3)4/h11-12,18H,5-10H2,1-4H3,(H,16,20)/t11-,12-/m0/s1
InChIKeyQCMKHKSDMNTHSL-RYUDHWBXSA-N
MW300.40 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 97092176) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID97092176
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nametert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate
SMILESC[C@H]1CCC[C@@H](CO)N1C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-11-6-5-7-12(10-18)17(11)13(19)8-9-16-14(20)21-15(2,3)4/h11-12,18H,5-10H2,1-4H3,(H,16,20)/t11-,12-/m0/s1
InChIKeyQCMKHKSDMNTHSL-RYUDHWBXSA-N
XLogP1.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-cyclobutyl-3-oxopropyl)carbamate
CID 66787499
tert-butyl N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 127108331
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate
CID 95296343
tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate
CID 123645967
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
tert-butyl N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689282
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
N-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 66262468
tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate
CID 99786774
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate (CID 97092176) is tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate is C[C@H]1CCC[C@@H](CO)N1C(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is QCMKHKSDMNTHSL-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-11-6-5-7-12(10-18)17(11)13(19)8-9-16-14(20)21-15(2,3)4/h11-12,18H,5-10H2,1-4H3,(H,16,20)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 300.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 97092176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).