N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide

C14H25NO2 — CID 110152921

IUPACN-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H]1C[C@H](C)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C14H25NO2/c1-9(2)7-14(16)15-12-8-10(3)17-13-6-4-5-11(12)13/h9-13H,4-8H2,1-3H3,(H,15,16)/t10-,11-,12+,13+/m0/s1
InChIKeyRRTDPMFGCOFGEP-WUHRBBMRSA-N
MW239.36 g/mol
LogP2.49
Rot. Bonds3

About N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide

N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide (PubChem CID 110152921) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide
PubChem CID110152921
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC NameN-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H]1C[C@H](C)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C14H25NO2/c1-9(2)7-14(16)15-12-8-10(3)17-13-6-4-5-11(12)13/h9-13H,4-8H2,1-3H3,(H,15,16)/t10-,11-,12+,13+/m0/s1
InChIKeyRRTDPMFGCOFGEP-WUHRBBMRSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide with MolForge

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Related Compounds

N-[(2S,4R,4aS,7aR)-2-ethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
CID 110133829
(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid
CID 162225332
(2S)-2-[(2R,4S,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid
CID 162225331
N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110133834
3-(ethylamino)-N-(8-tricyclo[5.2.1.02,6]decanyl)butanamide
CID 62839360
N-cyclohexyl-3-methylbutanamide;methane
CID 161464891
N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide
CID 174021890
2-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran-4-ol
CID 82406500
3-methyl-N-[(3R)-oxolan-3-yl]butanamide
CID 176873242
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbutanamide;hydrochloride
CID 119457462
N-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
CID 110133868
N'-cyclohexyl-3-methylbutanehydrazide
CID 22613406

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide?
The IUPAC name of N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide (CID 110152921) is N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H]1C[C@H](C)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide?
The InChIKey is RRTDPMFGCOFGEP-WUHRBBMRSA-N. The full InChI is InChI=1S/C14H25NO2/c1-9(2)7-14(16)15-12-8-10(3)17-13-6-4-5-11(12)13/h9-13H,4-8H2,1-3H3,(H,15,16)/t10-,11-,12+,13+/m0/s1.
What are the key properties of N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide?
N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide has a molecular weight of 239.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,4aS,7aR)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-3-methylbutanamide is sourced from PubChem (CID 110152921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).