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

C16H26N2O3 — CID 122372181

IUPACtert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H]1CCCN1[C@H]1C=CCCC1
InChIInChI=1S/C16H26N2O3/c1-16(2,3)21-15(20)17-14(19)13-10-7-11-18(13)12-8-5-4-6-9-12/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H,17,19,20)/t12-,13-/m0/s1
InChIKeyZKSHENSEFDQXJF-STQMWFEESA-N
MW294.39 g/mol
LogP2.61
Rot. Bonds2

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

tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate (PubChem CID 122372181) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate
PubChem CID122372181
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H]1CCCN1[C@H]1C=CCCC1
InChIInChI=1S/C16H26N2O3/c1-16(2,3)21-15(20)17-14(19)13-10-7-11-18(13)12-8-5-4-6-9-12/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H,17,19,20)/t12-,13-/m0/s1
InChIKeyZKSHENSEFDQXJF-STQMWFEESA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.61
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]pyrrolidine-2-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate (CID 122372181) is tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate is CC(C)(C)OC(=O)NC(=O)[C@@H]1CCCN1[C@H]1C=CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate?
The InChIKey is ZKSHENSEFDQXJF-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(2,3)21-15(20)17-14(19)13-10-7-11-18(13)12-8-5-4-6-9-12/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H,17,19,20)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate?
tert-butyl N-[(2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carbonyl]carbamate has a molecular weight of 294.39 g/mol, XLogP of 2.61, 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]pyrrolidine-2-carbonyl]carbamate is sourced from PubChem (CID 122372181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).