ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate

C13H24N2O3 — CID 94159427

IUPACethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C13H24N2O3/c1-4-18-13(17)14-6-5-12(16)15-8-10(2)7-11(3)9-15/h10-11H,4-9H2,1-3H3,(H,14,17)/t10-,11+
InChIKeyDPFQMMVUEDGLIG-PHIMTYICSA-N
MW256.35 g/mol
LogP1.63
Rot. Bonds4

About ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate

ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 94159427) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID94159427
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C13H24N2O3/c1-4-18-13(17)14-6-5-12(16)15-8-10(2)7-11(3)9-15/h10-11H,4-9H2,1-3H3,(H,14,17)/t10-,11+
InChIKeyDPFQMMVUEDGLIG-PHIMTYICSA-N
XLogP1.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689282
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
CID 94020551
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N'-propanoylbutanehydrazide
CID 51362146
1-(3,5-dimethylpiperidin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119671954
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802
2-amino-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 24697792
methyl 3-[(3,5-dimethylpiperidine-1-carbonyl)amino]propanoate
CID 73402042
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
CID 111154581
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate (CID 94159427) is ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate is CCOC(=O)NCCC(=O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is DPFQMMVUEDGLIG-PHIMTYICSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-18-13(17)14-6-5-12(16)15-8-10(2)7-11(3)9-15/h10-11H,4-9H2,1-3H3,(H,14,17)/t10-,11+.
What are the key properties of ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate?
ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 94159427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).