tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate

C12H17NO4 — CID 10847582

IUPACtert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)O[C@@H]2C=CC[C@H]12
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-9-7-5-4-6-8(7)16-10(9)14/h4,6-9H,5H2,1-3H3,(H,13,15)/t7-,8+,9-/m0/s1
InChIKeyVXPBHSWNSOIAFC-YIZRAAEISA-N
MW239.27 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate

tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate (PubChem CID 10847582) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate
PubChem CID10847582
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nametert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)O[C@@H]2C=CC[C@H]12
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-9-7-5-4-6-8(7)16-10(9)14/h4,6-9H,5H2,1-3H3,(H,13,15)/t7-,8+,9-/m0/s1
InChIKeyVXPBHSWNSOIAFC-YIZRAAEISA-N
XLogP1.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
tert-butyl N-[(5S,8R)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-8-yl]carbamate
CID 162414154
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
CID 162414298
butyl N-(5-ethenyl-2-oxooxolan-3-yl)carbamate
CID 336196
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11391936
3-[(Tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17039348
ethyl (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101736882
(1S,4R)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 138111850
Methyl (S,Z)-7-acetoxy-2-((tert-butoxycarbonyl)amino)hept-5-enoate
CID 121448484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate (CID 10847582) is tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C(=O)O[C@@H]2C=CC[C@H]12.
What is the InChIKey of tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate?
The InChIKey is VXPBHSWNSOIAFC-YIZRAAEISA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-9-7-5-4-6-8(7)16-10(9)14/h4,6-9H,5H2,1-3H3,(H,13,15)/t7-,8+,9-/m0/s1.
What are the key properties of tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate?
tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate is sourced from PubChem (CID 10847582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).