tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate

C16H24N2O4 — CID 122372193

IUPACtert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H]1CCC(=O)N1[C@H]1C=CCCC1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-14(20)12-9-10-13(19)18(12)11-7-5-4-6-8-11/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,17,20,21)/t11-,12-/m0/s1
InChIKeyXQVVMNKULQUIOY-RYUDHWBXSA-N
MW308.38 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate

tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate (PubChem CID 122372193) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate
PubChem CID122372193
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H]1CCC(=O)N1[C@H]1C=CCCC1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-14(20)12-9-10-13(19)18(12)11-7-5-4-6-8-11/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,17,20,21)/t11-,12-/m0/s1
InChIKeyXQVVMNKULQUIOY-RYUDHWBXSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate (CID 122372193) is tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate is CC(C)(C)OC(=O)NC(=O)[C@@H]1CCC(=O)N1[C@H]1C=CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate?
The InChIKey is XQVVMNKULQUIOY-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-14(20)12-9-10-13(19)18(12)11-7-5-4-6-8-11/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,17,20,21)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate?
tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carbonyl]carbamate is sourced from PubChem (CID 122372193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).