methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride

C9H18ClNO2 — CID 162342607

IUPACmethyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@]1(C(C)C)CCCN1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-7(2)9(8(11)12-3)5-4-6-10-9;/h7,10H,4-6H2,1-3H3;1H/t9-;/m0./s1
InChIKeyARDPRNBGDSAVHK-FVGYRXGTSA-N
MW207.70 g/mol
LogP1.36
Rot. Bonds2

About methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride

methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride (PubChem CID 162342607) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride
PubChem CID162342607
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Namemethyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@]1(C(C)C)CCCN1.Cl
InChIInChI=1S/C9H17NO2.ClH/c1-7(2)9(8(11)12-3)5-4-6-10-9;/h7,10H,4-6H2,1-3H3;1H/t9-;/m0./s1
InChIKeyARDPRNBGDSAVHK-FVGYRXGTSA-N
XLogP1.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-propan-2-ylcyclopropane-1-carboxylate
CID 59734384
methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate
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methyl (2S,3R)-3-hydroxy-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoate
CID 90329982
methyl 3-methyldiazinane-3-carboxylate
CID 154020740
methyl (3R)-3-hydroxypiperidine-3-carboxylate
CID 86334558
methyl (3S)-3-methylpiperidine-3-carboxylate
CID 52644166
methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate
CID 115103266
methyl 1-(propan-2-ylamino)cyclobutane-1-carboxylate
CID 62389126
methyl 2-azabicyclo[3.2.0]heptane-1-carboxylate;hydrochloride
CID 165496032
methyl 3-methoxypiperidine-3-carboxylate
CID 165438540
methyl 1-(1-aminoethyl)cyclobutane-1-carboxylate
CID 115012255

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride (CID 162342607) is methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@]1(C(C)C)CCCN1.Cl.
What is the InChIKey of methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is ARDPRNBGDSAVHK-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H17NO2.ClH/c1-7(2)9(8(11)12-3)5-4-6-10-9;/h7,10H,4-6H2,1-3H3;1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride?
methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 162342607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).