(3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid

C16H24N4O5 — CID 175519586

IUPAC(3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid
SMILESCOC(=O)Nc1ccc(OCCN2C(C)CN(C(=O)O)C[C@H]2C)nc1
InChIInChI=1S/C16H24N4O5/c1-11-9-19(16(22)23)10-12(2)20(11)6-7-25-14-5-4-13(8-17-14)18-15(21)24-3/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,21)(H,22,23)/t11-,12?/m1/s1
InChIKeyPFMPMHNKSPLTHD-JHJMLUEUSA-N
MW352.39 g/mol
LogP1.71
Rot. Bonds5

About (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid

(3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 175519586) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid
PubChem CID175519586
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name(3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid
SMILESCOC(=O)Nc1ccc(OCCN2C(C)CN(C(=O)O)C[C@H]2C)nc1
InChIInChI=1S/C16H24N4O5/c1-11-9-19(16(22)23)10-12(2)20(11)6-7-25-14-5-4-13(8-17-14)18-15(21)24-3/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,21)(H,22,23)/t11-,12?/m1/s1
InChIKeyPFMPMHNKSPLTHD-JHJMLUEUSA-N
XLogP1.71
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyethyl)-3,5-dimethyl-N-phenylpiperazine-1-carboxamide
CID 110290209
2-bromo-N-[6-(2-methoxyethoxy)-3-pyridinyl]-2-methylpropanamide
CID 100773616
2-[2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569275
(3S)-3-N-[6-(2-methoxyethoxy)-3-pyridinyl]piperidine-1,3-dicarboxamide
CID 95158166
2-[1-[(6-ethoxy-3-pyridinyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683489
N-[6-(2-methoxyethoxy)-3-pyridinyl]-3-methylpyrrolidine-2-carboxamide
CID 102777809
1-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
CID 122084895
N-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(methylamino)acetamide
CID 43704151
benzyl N-(6-butoxy-3-pyridinyl)carbamate
CID 42691168
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[6-(2-methoxyethoxy)-3-pyridinyl]benzamide
CID 55635303
3-(cyclopropylamino)-N-[6-(2-methoxyethoxy)-3-pyridinyl]propanamide
CID 60867259
2-amino-N-[6-(2-methoxyethoxy)-3-pyridinyl]propanamide
CID 43704147

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid (CID 175519586) is (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid is COC(=O)Nc1ccc(OCCN2C(C)CN(C(=O)O)C[C@H]2C)nc1.
What is the InChIKey of (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is PFMPMHNKSPLTHD-JHJMLUEUSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-11-9-19(16(22)23)10-12(2)20(11)6-7-25-14-5-4-13(8-17-14)18-15(21)24-3/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,21)(H,22,23)/t11-,12?/m1/s1.
What are the key properties of (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid?
(3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175519586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).