(1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid

C17H27NO4 — CID 98060088

IUPAC(1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)[C@H]1CC[C@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-8-6-17(7-9-18)11-4-5-13(17)12(10-11)14(19)20/h11-13H,4-10H2,1-3H3,(H,19,20)/t11-,12+,13-/m0/s1
InChIKeyMOWGSPJMRSIRSG-XQQFMLRXSA-N
MW309.41 g/mol
LogP3.13
Rot. Bonds1

About (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid

(1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid (PubChem CID 98060088) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid
PubChem CID98060088
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)[C@H]1CC[C@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-8-6-17(7-9-18)11-4-5-13(17)12(10-11)14(19)20/h11-13H,4-10H2,1-3H3,(H,19,20)/t11-,12+,13-/m0/s1
InChIKeyMOWGSPJMRSIRSG-XQQFMLRXSA-N
XLogP3.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid
CID 124930188
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
1-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]piperidin-4-yl]cyclopropane-1-carboxylic acid
CID 175130528
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid (CID 98060088) is (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)[C@H]1CC[C@H]2[C@H](C(=O)O)C1.
What is the InChIKey of (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is MOWGSPJMRSIRSG-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H27NO4/c1-16(2,3)22-15(21)18-8-6-17(7-9-18)11-4-5-13(17)12(10-11)14(19)20/h11-13H,4-10H2,1-3H3,(H,19,20)/t11-,12+,13-/m0/s1.
What are the key properties of (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid?
(1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 98060088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).