tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C18H28N2O4 — CID 144678597

IUPACtert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CO)C(=O)NCC1=CCCC=C1
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(23)20-11-7-10-18(20,13-21)15(22)19-12-14-8-5-4-6-9-14/h5,8-9,21H,4,6-7,10-13H2,1-3H3,(H,19,22)
InChIKeyFWRHZMAYPDFGMY-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 144678597) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID144678597
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CO)C(=O)NCC1=CCCC=C1
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(23)20-11-7-10-18(20,13-21)15(22)19-12-14-8-5-4-6-9-14/h5,8-9,21H,4,6-7,10-13H2,1-3H3,(H,19,22)
InChIKeyFWRHZMAYPDFGMY-UHFFFAOYSA-N
XLogP2.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 166688500
tert-butyl 2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 122596272
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 100645927
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
tert-butyl 2-(cyclopropylmethyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66688039
tert-butyl (2S)-2-but-3-enyl-2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 24805633
(2R)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145572
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 144678597) is tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(CO)C(=O)NCC1=CCCC=C1.
What is the InChIKey of tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FWRHZMAYPDFGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(2,3)24-16(23)20-11-7-10-18(20,13-21)15(22)19-12-14-8-5-4-6-9-14/h5,8-9,21H,4,6-7,10-13H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 144678597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).