(2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide

C18H25N3O3 — CID 56713048

IUPAC(2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide
SMILESC=CCOc1cccc(C(=O)N2C[C@H](N)C[C@H]2C(=O)NC(C)C)c1
InChIInChI=1S/C18H25N3O3/c1-4-8-24-15-7-5-6-13(9-15)18(23)21-11-14(19)10-16(21)17(22)20-12(2)3/h4-7,9,12,14,16H,1,8,10-11,19H2,2-3H3,(H,20,22)/t14-,16+/m1/s1
InChIKeyDDQQQVYOIFCBOR-ZBFHGGJFSA-N
MW331.42 g/mol
LogP1.32
Rot. Bonds6

About (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide (PubChem CID 56713048) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide
PubChem CID56713048
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide
SMILESC=CCOc1cccc(C(=O)N2C[C@H](N)C[C@H]2C(=O)NC(C)C)c1
InChIInChI=1S/C18H25N3O3/c1-4-8-24-15-7-5-6-13(9-15)18(23)21-11-14(19)10-16(21)17(22)20-12(2)3/h4-7,9,12,14,16H,1,8,10-11,19H2,2-3H3,(H,20,22)/t14-,16+/m1/s1
InChIKeyDDQQQVYOIFCBOR-ZBFHGGJFSA-N
XLogP1.32
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide (CID 56713048) is (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide is C=CCOc1cccc(C(=O)N2C[C@H](N)C[C@H]2C(=O)NC(C)C)c1.
What is the InChIKey of (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is DDQQQVYOIFCBOR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-8-24-15-7-5-6-13(9-15)18(23)21-11-14(19)10-16(21)17(22)20-12(2)3/h4-7,9,12,14,16H,1,8,10-11,19H2,2-3H3,(H,20,22)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-propan-2-yl-1-(3-prop-2-enoxybenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56713048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).