but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine

C21H32N2O5 — CID 69062038

IUPACbut-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
SMILESCCOc1ccccc1CN(CC(C)C)[C@H]1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H28N2O.C4H4O4/c1-4-20-17-8-6-5-7-15(17)13-19(12-14(2)3)16-9-10-18-11-16;5-3(6)1-2-4(7)8/h5-8,14,16,18H,4,9-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/t16-;/m0./s1
InChIKeyKSVOACSRPDPHOX-NTISSMGPSA-N
MW392.50 g/mol
LogP2.62
Rot. Bonds9

About but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine

but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine (PubChem CID 69062038) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
PubChem CID69062038
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namebut-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
SMILESCCOc1ccccc1CN(CC(C)C)[C@H]1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H28N2O.C4H4O4/c1-4-20-17-8-6-5-7-15(17)13-19(12-14(2)3)16-9-10-18-11-16;5-3(6)1-2-4(7)8/h5-8,14,16,18H,4,9-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/t16-;/m0./s1
InChIKeyKSVOACSRPDPHOX-NTISSMGPSA-N
XLogP2.62
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 69059391
N-[(2-ethoxyphenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63299763
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 68575205
N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062877
(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69063709
(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69063680
N-[(2-ethoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 63005308
(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid
CID 69057609
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-piperidin-3-ylbutanamide
CID 119738443
2-methyl-N-[(2-phenoxyphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 11709831
but-2-enedioic acid;N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 68575217
N-[[2-(difluoromethoxy)phenyl]methyl]-N-propylpyrrolidin-3-amine
CID 63300997

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine?
The IUPAC name of but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine (CID 69062038) is but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine.
What is the SMILES notation for but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine?
The canonical SMILES for but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine is CCOc1ccccc1CN(CC(C)C)[C@H]1CCNC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine?
The InChIKey is KSVOACSRPDPHOX-NTISSMGPSA-N. The full InChI is InChI=1S/C17H28N2O.C4H4O4/c1-4-20-17-8-6-5-7-15(17)13-19(12-14(2)3)16-9-10-18-11-16;5-3(6)1-2-4(7)8/h5-8,14,16,18H,4,9-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/t16-;/m0./s1.
What are the key properties of but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine?
but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine has a molecular weight of 392.50 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine is sourced from PubChem (CID 69062038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).