(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide

C21H28N4O3 — CID 124864432

IUPAC(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@@H]2[C@@H](C(=O)N[C@H]3CCCc4occc43)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)25-18(26)10-15(19(25)13-11-22-24(4)12-13)20(27)23-16-6-5-7-17-14(16)8-9-28-17/h8-9,11-12,15-16,19H,5-7,10H2,1-4H3,(H,23,27)/t15-,16-,19+/m0/s1
InChIKeyYCFFBLJUZJIMJZ-TXPKVOOTSA-N
MW384.48 g/mol
LogP2.89
Rot. Bonds3

About (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide

(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide (PubChem CID 124864432) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide
PubChem CID124864432
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@@H]2[C@@H](C(=O)N[C@H]3CCCc4occc43)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)25-18(26)10-15(19(25)13-11-22-24(4)12-13)20(27)23-16-6-5-7-17-14(16)8-9-28-17/h8-9,11-12,15-16,19H,5-7,10H2,1-4H3,(H,23,27)/t15-,16-,19+/m0/s1
InChIKeyYCFFBLJUZJIMJZ-TXPKVOOTSA-N
XLogP2.89
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide (CID 124864432) is (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide is Cn1cc([C@@H]2[C@@H](C(=O)N[C@H]3CCCc4occc43)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is YCFFBLJUZJIMJZ-TXPKVOOTSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)25-18(26)10-15(19(25)13-11-22-24(4)12-13)20(27)23-16-6-5-7-17-14(16)8-9-28-17/h8-9,11-12,15-16,19H,5-7,10H2,1-4H3,(H,23,27)/t15-,16-,19+/m0/s1.
What are the key properties of (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide?
(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 124864432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).