trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid

C15H27NO4 — CID 58629612

IUPACtrans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H27NO4/c1-10(2)15(14(17)18)6-4-11(8-15)16-12-5-7-20-9-13(12)19-3/h10-13,16H,4-9H2,1-3H3,(H,17,18)/t11-,12+,13-,15+/m1/s1
InChIKeyXAZCEWLNGVFBEI-COMQUAJESA-N
MW285.38 g/mol
LogP1.66
Rot. Bonds5

About trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid (PubChem CID 58629612) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid
PubChem CID58629612
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametrans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)O)(C(C)C)C1
InChIInChI=1S/C15H27NO4/c1-10(2)15(14(17)18)6-4-11(8-15)16-12-5-7-20-9-13(12)19-3/h10-13,16H,4-9H2,1-3H3,(H,17,18)/t11-,12+,13-,15+/m1/s1
InChIKeyXAZCEWLNGVFBEI-COMQUAJESA-N
XLogP1.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid (CID 58629612) is trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)O)(C(C)C)C1.
What is the InChIKey of trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid?
The InChIKey is XAZCEWLNGVFBEI-COMQUAJESA-N. The full InChI is InChI=1S/C15H27NO4/c1-10(2)15(14(17)18)6-4-11(8-15)16-12-5-7-20-9-13(12)19-3/h10-13,16H,4-9H2,1-3H3,(H,17,18)/t11-,12+,13-,15+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 58629612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).