2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone

C24H45N3O3 — CID 163501920

IUPAC2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone
SMILESCCCCCCC[C@@H]1C[C@@]1(C)NC(O)[C@@H]1CCCN1C(=O)CNCOC1CCCC1
InChIInChI=1S/C24H45N3O3/c1-3-4-5-6-7-11-19-16-24(19,2)26-23(29)21-14-10-15-27(21)22(28)17-25-18-30-20-12-8-9-13-20/h19-21,23,25-26,29H,3-18H2,1-2H3/t19-,21+,23?,24-/m1/s1
InChIKeyAEZNLMOBTSPEDP-FDTPFYMFSA-N
MW423.64 g/mol
LogP3.53
Rot. Bonds14

About 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone

2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone (PubChem CID 163501920) has the molecular formula C24H45N3O3 and a molecular weight of 423.64 g/mol. Its IUPAC name is 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone
PubChem CID163501920
Molecular FormulaC24H45N3O3
Molecular Weight423.64 g/mol
Exact Mass423.35
IUPAC Name2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone
SMILESCCCCCCC[C@@H]1C[C@@]1(C)NC(O)[C@@H]1CCCN1C(=O)CNCOC1CCCC1
InChIInChI=1S/C24H45N3O3/c1-3-4-5-6-7-11-19-16-24(19,2)26-23(29)21-14-10-15-27(21)22(28)17-25-18-30-20-12-8-9-13-20/h19-21,23,25-26,29H,3-18H2,1-2H3/t19-,21+,23?,24-/m1/s1
InChIKeyAEZNLMOBTSPEDP-FDTPFYMFSA-N
XLogP3.53
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-hydroxyethyl)piperidin-1-yl]octadecan-1-one
CID 174408643
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
2-(hex-1-en-2-ylamino)-1-[2-[hydroxy-[[(Z)-2-hydroxy-3-sulfanylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 143382233
methyl 2-dodecylpyrrolidine-1-carboxylate
CID 175232905
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 122080228
1-(2-ethylpiperidin-1-yl)-2-(pentylamino)ethanone
CID 109005935
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
2-(2-methoxyethylamino)-1-(2-propan-2-ylpyrrolidin-1-yl)ethanone
CID 79290556
1-[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 129371121
tert-butyl (2R)-1-[2-(butylamino)acetyl]pyrrolidine-2-carboxylate
CID 54275952

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone (CID 163501920) is 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone is CCCCCCC[C@@H]1C[C@@]1(C)NC(O)[C@@H]1CCCN1C(=O)CNCOC1CCCC1.
What is the InChIKey of 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is AEZNLMOBTSPEDP-FDTPFYMFSA-N. The full InChI is InChI=1S/C24H45N3O3/c1-3-4-5-6-7-11-19-16-24(19,2)26-23(29)21-14-10-15-27(21)22(28)17-25-18-30-20-12-8-9-13-20/h19-21,23,25-26,29H,3-18H2,1-2H3/t19-,21+,23?,24-/m1/s1.
What are the key properties of 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone?
2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 423.64 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentyloxymethylamino)-1-[(2S)-2-[[[(1R,2R)-2-heptyl-1-methylcyclopropyl]amino]-hydroxymethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 163501920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).