tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate

C15H25NO4 — CID 46854959

IUPACtert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(O)CC=CCC1O
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(18)16-10-6-7-11(16)15(19)9-5-4-8-12(15)17/h4-5,11-12,17,19H,6-10H2,1-3H3/t11-,12?,15-/m0/s1
InChIKeyPCPSEPDQNFNNPW-BQELKBSMSA-N
MW283.37 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate (PubChem CID 46854959) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate
PubChem CID46854959
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(O)CC=CCC1O
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(18)16-10-6-7-11(16)15(19)9-5-4-8-12(15)17/h4-5,11-12,17,19H,6-10H2,1-3H3/t11-,12?,15-/m0/s1
InChIKeyPCPSEPDQNFNNPW-BQELKBSMSA-N
XLogP1.83
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-hydroxy-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145968731
tert-butyl (2S,4R)-4-hydroxy-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145978828
tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 10540051
tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate
CID 59552200
tert-butyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138501496
tert-butyl (1R,4S,5S)-4-(1-hydroxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 11276834
tert-butyl (2S)-2-(hydroxymethyl)-1-azaspiro[4.4]non-7-ene-1-carboxylate
CID 25155272
tert-butyl (2S)-2-[(E,2S)-1,2-dihydroxyhex-4-en-2-yl]pyrrolidine-1-carboxylate
CID 46854955
tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate
CID 46854958
tert-butyl (4R)-4-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 49852075
tert-butyl (1S,4R)-1-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 53254228
Tert-butyl 2-(hydroxymethyl)-1-azaspiro[4.4]non-7-ene-1-carboxylate
CID 130003555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate (CID 46854959) is tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(O)CC=CCC1O.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is PCPSEPDQNFNNPW-BQELKBSMSA-N. The full InChI is InChI=1S/C15H25NO4/c1-14(2,3)20-13(18)16-10-6-7-11(16)15(19)9-5-4-8-12(15)17/h4-5,11-12,17,19H,6-10H2,1-3H3/t11-,12?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46854959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).