ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide

C21H36N2O4 — CID 143402766

IUPACethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide
SMILESCC1CCCN1C(=O)CCCCCC/C=C\[C@@H]1CC1NC=O.CCOC=O
InChIInChI=1S/C18H30N2O2.C3H6O2/c1-15-9-8-12-20(15)18(22)11-7-5-3-2-4-6-10-16-13-17(16)19-14-21;1-2-5-3-4/h6,10,14-17H,2-5,7-9,11-13H2,1H3,(H,19,21);3H,2H2,1H3/b10-6-;/t15?,16-,17?;/m1./s1
InChIKeyGSCQTWGMVAMROL-QZZFQJARSA-N
MW380.53 g/mol
LogP3.21
Rot. Bonds12

About ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide

ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide (PubChem CID 143402766) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide.

Molecular Properties

Compound Nameethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide
PubChem CID143402766
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Nameethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide
SMILESCC1CCCN1C(=O)CCCCCC/C=C\[C@@H]1CC1NC=O.CCOC=O
InChIInChI=1S/C18H30N2O2.C3H6O2/c1-15-9-8-12-20(15)18(22)11-7-5-3-2-4-6-10-16-13-17(16)19-14-21;1-2-5-3-4/h6,10,14-17H,2-5,7-9,11-13H2,1H3,(H,19,21);3H,2H2,1H3/b10-6-;/t15?,16-,17?;/m1./s1
InChIKeyGSCQTWGMVAMROL-QZZFQJARSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
(Z)-1-[(2S)-2-acetylpyrrolidin-1-yl]-8-[(1R)-2-propylcyclopropyl]oct-7-en-1-one
CID 143401233
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
CID 97317052
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate
CID 77365865
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494

Frequently Asked Questions

What is the IUPAC name of ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide?
The IUPAC name of ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide (CID 143402766) is ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide.
What is the SMILES notation for ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide?
The canonical SMILES for ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide is CC1CCCN1C(=O)CCCCCC/C=C\[C@@H]1CC1NC=O.CCOC=O.
What is the InChIKey of ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide?
The InChIKey is GSCQTWGMVAMROL-QZZFQJARSA-N. The full InChI is InChI=1S/C18H30N2O2.C3H6O2/c1-15-9-8-12-20(15)18(22)11-7-5-3-2-4-6-10-16-13-17(16)19-14-21;1-2-5-3-4/h6,10,14-17H,2-5,7-9,11-13H2,1H3,(H,19,21);3H,2H2,1H3/b10-6-;/t15?,16-,17?;/m1./s1.
What are the key properties of ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide?
ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide has a molecular weight of 380.53 g/mol, XLogP of 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide is sourced from PubChem (CID 143402766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).