tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate

C18H30N2O4 — CID 138967219

IUPACtert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCC(CO)(CC=C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O4/c1-6-10-18(13-21,11-7-2)19-15(22)14-9-8-12-20(14)16(23)24-17(3,4)5/h6-7,14,21H,1-2,8-13H2,3-5H3,(H,19,22)/t14-/m0/s1
InChIKeyRJZMAEATUKCMQV-AWEZNQCLSA-N
MW338.45 g/mol
LogP2.39
Rot. Bonds7

About tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 138967219) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID138967219
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCC(CO)(CC=C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O4/c1-6-10-18(13-21,11-7-2)19-15(22)14-9-8-12-20(14)16(23)24-17(3,4)5/h6-7,14,21H,1-2,8-13H2,3-5H3,(H,19,22)/t14-/m0/s1
InChIKeyRJZMAEATUKCMQV-AWEZNQCLSA-N
XLogP2.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.39
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

(2S,4R)-tert-butyl 2-((1R,2S)-1-(ethoxycarbonyl)-2-vinylcyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57892908
Fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate
CID 143625761
ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate
CID 15126536
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-2-prop-2-enylpyrrolidine-1-carboxylate
CID 10336499
2-(1-Ethoxycarbonyl-2-vinyl-cyclopropylcarbamoyl)-4-hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 23571603
1,1-Dimethylethyl(2s,4s)-2-[({(1r,2s)-2-ethenyl-1-[(ethyloxy)carbonyl]cyclopropyl}amino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 57388009
(2S,4R)-2-((1S 2R)1-Ethoxycarbonyl-2-vinyl-cyclopropylcarbamoyl)-4-hydroxy-pyrrolidine-1-carboxylic acid tert.butyl ester
CID 57563804
tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 57563895
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 57592109
tert-butyl 2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 57764566
(2S,4R)-tert-butyl 2-(N-(hex-5-enyl)-N-methyl-carbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57816706
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-methylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 57924679

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate (CID 138967219) is tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate is C=CCC(CO)(CC=C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RJZMAEATUKCMQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-6-10-18(13-21,11-7-2)19-15(22)14-9-8-12-20(14)16(23)24-17(3,4)5/h6-7,14,21H,1-2,8-13H2,3-5H3,(H,19,22)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(hydroxymethyl)hepta-1,6-dien-4-ylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138967219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).