(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid

C10H18N2O4 — CID 58501791

IUPAC(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid
SMILESCN1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-6-11(12)4/h7H,5-6H2,1-4H3,(H,13,14)/t7-/m0/s1
InChIKeyOYRLQIJESFXHBW-ZETCQYMHSA-N
MW230.26 g/mol
LogP0.93
Rot. Bonds1

About (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid

(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid (PubChem CID 58501791) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid
PubChem CID58501791
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid
SMILESCN1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-6-11(12)4/h7H,5-6H2,1-4H3,(H,13,14)/t7-/m0/s1
InChIKeyOYRLQIJESFXHBW-ZETCQYMHSA-N
XLogP0.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 84709488

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid (CID 58501791) is (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid is CN1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid?
The InChIKey is OYRLQIJESFXHBW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-6-11(12)4/h7H,5-6H2,1-4H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid?
(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid is sourced from PubChem (CID 58501791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).