tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate

C18H31NO4 — CID 10019234

IUPACtert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C18H31NO4/c1-13(2)12-14(16(20)22-6)9-10-15-8-7-11-19(15)17(21)23-18(3,4)5/h9-10,13-15H,7-8,11-12H2,1-6H3/b10-9+/t14-,15+/m1/s1
InChIKeyPMVCOMSTLNECSU-SPZIKGKASA-N
MW325.45 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 10019234) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate
PubChem CID10019234
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C18H31NO4/c1-13(2)12-14(16(20)22-6)9-10-15-8-7-11-19(15)17(21)23-18(3,4)5/h9-10,13-15H,7-8,11-12H2,1-6H3/b10-9+/t14-,15+/m1/s1
InChIKeyPMVCOMSTLNECSU-SPZIKGKASA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 46846550
7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid
CID 57118825
tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate
CID 66993881
1-O-tert-butyl 2-O-methyl 4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 68171115
Tert-butyl 2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylate
CID 68416824
1-O-tert-butyl 2-O-methyl 4-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 88856842
7-O-tert-butyl 2-O-methyl (1S,2S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 132493391
1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 155720662
7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 163223002
methyl (1R,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohex-3-ene-1-carboxylate
CID 168934461
7-O-tert-butyl 2-O-methyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 170375571
tert-butyl (2S)-2-[(E,3R)-4-methoxy-3-methyl-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 9971071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate (CID 10019234) is tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is PMVCOMSTLNECSU-SPZIKGKASA-N. The full InChI is InChI=1S/C18H31NO4/c1-13(2)12-14(16(20)22-6)9-10-15-8-7-11-19(15)17(21)23-18(3,4)5/h9-10,13-15H,7-8,11-12H2,1-6H3/b10-9+/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10019234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).