(3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid

C16H25N3O2 — CID 155123375

IUPAC(3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCc1ccc(C(N)[C@@H]2CCN(C(=O)O)C2C(C)(C)C)nc1
InChIInChI=1S/C16H25N3O2/c1-10-5-6-12(18-9-10)13(17)11-7-8-19(15(20)21)14(11)16(2,3)4/h5-6,9,11,13-14H,7-8,17H2,1-4H3,(H,20,21)/t11-,13?,14?/m0/s1
InChIKeyRXTBZJAYISVKIT-XGNXJENSSA-N
MW291.39 g/mol
LogP2.80
Rot. Bonds2

About (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid

(3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 155123375) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID155123375
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCc1ccc(C(N)[C@@H]2CCN(C(=O)O)C2C(C)(C)C)nc1
InChIInChI=1S/C16H25N3O2/c1-10-5-6-12(18-9-10)13(17)11-7-8-19(15(20)21)14(11)16(2,3)4/h5-6,9,11,13-14H,7-8,17H2,1-4H3,(H,20,21)/t11-,13?,14?/m0/s1
InChIKeyRXTBZJAYISVKIT-XGNXJENSSA-N
XLogP2.80
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 155123375) is (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid is Cc1ccc(C(N)[C@@H]2CCN(C(=O)O)C2C(C)(C)C)nc1.
What is the InChIKey of (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is RXTBZJAYISVKIT-XGNXJENSSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-10-5-6-12(18-9-10)13(17)11-7-8-19(15(20)21)14(11)16(2,3)4/h5-6,9,11,13-14H,7-8,17H2,1-4H3,(H,20,21)/t11-,13?,14?/m0/s1.
What are the key properties of (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
(3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[amino-(5-methyl-2-pyridinyl)methyl]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155123375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).