3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid

C17H28N4O3 — CID 99933636

IUPAC3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(CN2CCCO[C@H](CN3CCCC3)C2)cn1
InChIInChI=1S/C17H28N4O3/c22-17(23)4-8-21-12-15(10-18-21)11-20-7-3-9-24-16(14-20)13-19-5-1-2-6-19/h10,12,16H,1-9,11,13-14H2,(H,22,23)/t16-/m1/s1
InChIKeyGHUUGWGKRDFFFD-MRXNPFEDSA-N
MW336.44 g/mol
LogP1.04
Rot. Bonds7

About 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid

3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid (PubChem CID 99933636) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid
PubChem CID99933636
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(CN2CCCO[C@H](CN3CCCC3)C2)cn1
InChIInChI=1S/C17H28N4O3/c22-17(23)4-8-21-12-15(10-18-21)11-20-7-3-9-24-16(14-20)13-19-5-1-2-6-19/h10,12,16H,1-9,11,13-14H2,(H,22,23)/t16-/m1/s1
InChIKeyGHUUGWGKRDFFFD-MRXNPFEDSA-N
XLogP1.04
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(1-propylpyrazol-4-yl)methyl]morpholin-2-yl]acetic acid
CID 103573426
3-[4-[[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl]pyrazol-1-yl]propanoic acid
CID 74248676
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683
5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
CID 125435259
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
3-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrazol-1-yl]propanoic acid
CID 62988175
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99948365
3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid
CID 81193748
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74234750

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid (CID 99933636) is 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(CN2CCCO[C@H](CN3CCCC3)C2)cn1.
What is the InChIKey of 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid?
The InChIKey is GHUUGWGKRDFFFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H28N4O3/c22-17(23)4-8-21-12-15(10-18-21)11-20-7-3-9-24-16(14-20)13-19-5-1-2-6-19/h10,12,16H,1-9,11,13-14H2,(H,22,23)/t16-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid?
3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid has a molecular weight of 336.44 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 99933636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).