tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate

C11H22N2O3 — CID 154779864

IUPACtert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCNC[C@@H]1CO
InChIInChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-9-4-5-12-6-8(9)7-14/h8-9,12,14H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m1/s1
InChIKeyAPFRSUHBGMXPSZ-BDAKNGLRSA-N
MW230.31 g/mol
LogP0.48
Rot. Bonds2

About tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate (PubChem CID 154779864) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate
PubChem CID154779864
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nametert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCNC[C@@H]1CO
InChIInChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-9-4-5-12-6-8(9)7-14/h8-9,12,14H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m1/s1
InChIKeyAPFRSUHBGMXPSZ-BDAKNGLRSA-N
XLogP0.48
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate (CID 154779864) is tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCNC[C@@H]1CO.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate?
The InChIKey is APFRSUHBGMXPSZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-9-4-5-12-6-8(9)7-14/h8-9,12,14H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate has a molecular weight of 230.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 154779864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).