tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate

C13H23NO3 — CID 160939669

IUPACtert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCO[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-7-8-16-11-6-4-5-9(10)11/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11-/m0/s1
InChIKeyKBVXXRVDDORGRB-DCAQKATOSA-N
MW241.33 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate

tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate (PubChem CID 160939669) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
PubChem CID160939669
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCO[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-7-8-16-11-6-4-5-9(10)11/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11-/m0/s1
InChIKeyKBVXXRVDDORGRB-DCAQKATOSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]boranuide
CID 82017749
tert-butyl N-[(7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate
CID 22871748
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-[2-(2-methylpropanoyl)oxolan-3-yl]carbamate
CID 165467477
(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylic acid
CID 178113941
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate (CID 160939669) is tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCO[C@H]2CCC[C@@H]12.
What is the InChIKey of tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate?
The InChIKey is KBVXXRVDDORGRB-DCAQKATOSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-10-7-8-16-11-6-4-5-9(10)11/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate?
tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate is sourced from PubChem (CID 160939669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).