(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid

C16H27NO6 — CID 175427928

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1CCC(C(C)C)C(OC(=O)O)C1.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C11H20O3.C5H7NO3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;7-4-2-1-3(6-4)5(8)9/h7-10H,4-6H2,1-3H3,(H,12,13);3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyGJRBLEMLEPOVGE-HVDRVSQOSA-N
MW329.39 g/mol
LogP2.49
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid

(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 175427928) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID175427928
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1CCC(C(C)C)C(OC(=O)O)C1.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C11H20O3.C5H7NO3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;7-4-2-1-3(6-4)5(8)9/h7-10H,4-6H2,1-3H3,(H,12,13);3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
InChIKeyGJRBLEMLEPOVGE-HVDRVSQOSA-N
XLogP2.49
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
CID 174452355
carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
CID 175332700
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 175427928) is (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid is CC1CCC(C(C)C)C(OC(=O)O)C1.O=C1CC[C@@H](C(=O)O)N1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is GJRBLEMLEPOVGE-HVDRVSQOSA-N. The full InChI is InChI=1S/C11H20O3.C5H7NO3/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13;7-4-2-1-3(6-4)5(8)9/h7-10H,4-6H2,1-3H3,(H,12,13);3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid?
(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 329.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175427928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).