butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate

C25H32N2O5 — CID 118429218

IUPACbutyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@@H](C)[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C25H32N2O5/c1-4-5-14-32-25(30)27-13-12-17(2)22(27)23(28)26-21(24(29)31-3)16-18-10-11-19-8-6-7-9-20(19)15-18/h6-11,15,17,21-22H,4-5,12-14,16H2,1-3H3,(H,26,28)/t17-,21+,22+/m1/s1
InChIKeyPCNUWYOXLZQPLW-WTNAPCKOSA-N
MW440.54 g/mol
LogP3.69
Rot. Bonds8

About butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate

butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 118429218) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID118429218
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namebutyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC[C@@H](C)[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C25H32N2O5/c1-4-5-14-32-25(30)27-13-12-17(2)22(27)23(28)26-21(24(29)31-3)16-18-10-11-19-8-6-7-9-20(19)15-18/h6-11,15,17,21-22H,4-5,12-14,16H2,1-3H3,(H,26,28)/t17-,21+,22+/m1/s1
InChIKeyPCNUWYOXLZQPLW-WTNAPCKOSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate (CID 118429218) is butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate is CCCCOC(=O)N1CC[C@@H](C)[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OC.
What is the InChIKey of butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is PCNUWYOXLZQPLW-WTNAPCKOSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-4-5-14-32-25(30)27-13-12-17(2)22(27)23(28)26-21(24(29)31-3)16-18-10-11-19-8-6-7-9-20(19)15-18/h6-11,15,17,21-22H,4-5,12-14,16H2,1-3H3,(H,26,28)/t17-,21+,22+/m1/s1.
What are the key properties of butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate?
butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118429218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).