tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate

C14H21NO4 — CID 131187926

IUPACtert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate
SMILESC=C1C[C@@H]2[C@H](C1)C(=O)OC[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-8-5-9-10(6-8)12(16)18-7-11(9)15-13(17)19-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,15,17)/t9-,10+,11-/m1/s1
InChIKeyAIRHXPUBJQHIGO-OUAUKWLOSA-N
MW267.32 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate

tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate (PubChem CID 131187926) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate
PubChem CID131187926
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate
SMILESC=C1C[C@@H]2[C@H](C1)C(=O)OC[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-8-5-9-10(6-8)12(16)18-7-11(9)15-13(17)19-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,15,17)/t9-,10+,11-/m1/s1
InChIKeyAIRHXPUBJQHIGO-OUAUKWLOSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate with MolForge

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Related Compounds

trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 124527040
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-(2-methylidene-6-oxooxan-4-yl)carbamate
CID 138375863
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-[(2R,5R)-2-ethyl-3-oxabicyclo[4.1.0]heptan-5-yl]carbamate
CID 170391492
tert-butyl N-(4-methylidenecycloheptyl)carbamate
CID 167064848
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate (CID 131187926) is tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate is C=C1C[C@@H]2[C@H](C1)C(=O)OC[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate?
The InChIKey is AIRHXPUBJQHIGO-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8-5-9-10(6-8)12(16)18-7-11(9)15-13(17)19-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,15,17)/t9-,10+,11-/m1/s1.
What are the key properties of tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate?
tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate has a molecular weight of 267.32 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,4aR,7aS)-6-methylidene-1-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-4-yl]carbamate is sourced from PubChem (CID 131187926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).