tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate

C18H32N2O3 — CID 147146003

IUPACtert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-9-10-13-11-20(15(22)23-17(5,6)7)12-18(13,8)14(21)19-16(2,3)4/h9,13H,1,10-12H2,2-8H3,(H,19,21)/t13-,18+/m0/s1
InChIKeyBTBHERGLMQGBKS-SCLBCKFNSA-N
MW324.47 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 147146003) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID147146003
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-9-10-13-11-20(15(22)23-17(5,6)7)12-18(13,8)14(21)19-16(2,3)4/h9,13H,1,10-12H2,2-8H3,(H,19,21)/t13-,18+/m0/s1
InChIKeyBTBHERGLMQGBKS-SCLBCKFNSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 67513635
rel-(3R,4S)-tert-Butyl 3-acetamido-4-allyl-3-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
CID 69669632
tert-butyl (3R,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 69669672
(3S,4R)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide
CID 147479982
(3S)-N-tert-butyl-1,3-dimethyl-4-prop-2-enylpyrrolidine-3-carboxamide
CID 157998533
Tert-butyl 3-[2-acetamido-1-(tert-butylamino)-1-oxohex-5-en-2-yl]pyrrolidine-1-carboxylate
CID 162700243
Tert-butyl 4-allyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 71304711
tert-butyl (4R)-3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 97114230
tert-butyl (4S)-3-oxo-4-prop-2-enyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 97114231
tert-butyl (3R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 138113282
tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-acetamido-4-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 155895877
tert-Butyl (3S,4R)-3-acetamido-4-allyl-3-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
CID 155905518

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate (CID 147146003) is tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is BTBHERGLMQGBKS-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-9-10-13-11-20(15(22)23-17(5,6)7)12-18(13,8)14(21)19-16(2,3)4/h9,13H,1,10-12H2,2-8H3,(H,19,21)/t13-,18+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(tert-butylcarbamoyl)-3-methyl-4-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 147146003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).