methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate

C14H26N2O5 — CID 139190458

IUPACmethyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate
SMILESCOC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C.O
InChIInChI=1S/C14H24N2O4.H2O/c1-14(2,3)13(19)16-9-5-6-10(16)12(18)15-8-7-11(17)20-4;/h10H,5-9H2,1-4H3,(H,15,18);1H2/t10-;/m0./s1
InChIKeyKTMOIJHADKDXBL-PPHPATTJSA-N
MW302.37 g/mol
LogP-0.12
Rot. Bonds4

About methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate

methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate (PubChem CID 139190458) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate
PubChem CID139190458
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Namemethyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate
SMILESCOC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C.O
InChIInChI=1S/C14H24N2O4.H2O/c1-14(2,3)13(19)16-9-5-6-10(16)12(18)15-8-7-11(17)20-4;/h10H,5-9H2,1-4H3,(H,15,18);1H2/t10-;/m0./s1
InChIKeyKTMOIJHADKDXBL-PPHPATTJSA-N
XLogP-0.12
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate?
The IUPAC name of methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate (CID 139190458) is methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate.
What is the SMILES notation for methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate?
The canonical SMILES for methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate is COC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C.O.
What is the InChIKey of methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate?
The InChIKey is KTMOIJHADKDXBL-PPHPATTJSA-N. The full InChI is InChI=1S/C14H24N2O4.H2O/c1-14(2,3)13(19)16-9-5-6-10(16)12(18)15-8-7-11(17)20-4;/h10H,5-9H2,1-4H3,(H,15,18);1H2/t10-;/m0./s1.
What are the key properties of methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate?
methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate has a molecular weight of 302.37 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoate;hydrate is sourced from PubChem (CID 139190458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).