tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H40N2O5 — CID 11538599

IUPACtert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(OCCCCCCO)CC1
InChIInChI=1S/C21H40N2O5/c1-16(2)18(22-20(26)28-21(3,4)5)19(25)23-12-10-17(11-13-23)27-15-9-7-6-8-14-24/h16-18,24H,6-15H2,1-5H3,(H,22,26)/t18-/m0/s1
InChIKeyNYNWTBHMTPSXPU-SFHVURJKSA-N
MW400.56 g/mol
LogP3.10
Rot. Bonds10

About tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 11538599) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID11538599
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Nametert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(OCCCCCCO)CC1
InChIInChI=1S/C21H40N2O5/c1-16(2)18(22-20(26)28-21(3,4)5)19(25)23-12-10-17(11-13-23)27-15-9-7-6-8-14-24/h16-18,24H,6-15H2,1-5H3,(H,22,26)/t18-/m0/s1
InChIKeyNYNWTBHMTPSXPU-SFHVURJKSA-N
XLogP3.10
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 11538599) is tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(OCCCCCCO)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NYNWTBHMTPSXPU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H40N2O5/c1-16(2)18(22-20(26)28-21(3,4)5)19(25)23-12-10-17(11-13-23)27-15-9-7-6-8-14-24/h16-18,24H,6-15H2,1-5H3,(H,22,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 400.56 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(6-hydroxyhexoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11538599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).