tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C18H24N2O6 — CID 59902809

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-13(21)9-14(20)15(22)19-12-7-5-11(6-8-12)16(23)25-4/h5-8,13-14,21H,9-10H2,1-4H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyBACXVSPXNBYSAF-KGLIPLIRSA-N
MW364.40 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59902809) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59902809
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-13(21)9-14(20)15(22)19-12-7-5-11(6-8-12)16(23)25-4/h5-8,13-14,21H,9-10H2,1-4H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyBACXVSPXNBYSAF-KGLIPLIRSA-N
XLogP1.78
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-methoxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69176808
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
tert-butyl (2R,4S)-4-methoxy-2-[[4-[(2-methoxyacetyl)amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 86819463
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
methyl 2-[(4-ethynylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 174878738
tert-butyl 2-[(3-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 4537192
tert-butyl (2R,4R)-4-hydroxy-2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 166771165
tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 130442305
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 59902809) is tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BACXVSPXNBYSAF-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-13(21)9-14(20)15(22)19-12-7-5-11(6-8-12)16(23)25-4/h5-8,13-14,21H,9-10H2,1-4H3,(H,19,22)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59902809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).