(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate

C24H30NO6- — CID 11875871

IUPAC(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
SMILESCCCCCCc1c(C)c2ccc(OCC(=O)N3CCC[C@H]3C(=O)[O-])c(C)c2oc1=O
InChIInChI=1S/C24H31NO6/c1-4-5-6-7-9-18-15(2)17-11-12-20(16(3)22(17)31-24(18)29)30-14-21(26)25-13-8-10-19(25)23(27)28/h11-12,19H,4-10,13-14H2,1-3H3,(H,27,28)/p-1/t19-/m0/s1
InChIKeyDRRLBGGHLHMLTN-IBGZPJMESA-M
MW428.51 g/mol
LogP2.65
Rot. Bonds9

About (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate

(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate (PubChem CID 11875871) has the molecular formula C24H30NO6- and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
PubChem CID11875871
Molecular FormulaC24H30NO6-
Molecular Weight428.51 g/mol
Exact Mass428.21
IUPAC Name(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
SMILESCCCCCCc1c(C)c2ccc(OCC(=O)N3CCC[C@H]3C(=O)[O-])c(C)c2oc1=O
InChIInChI=1S/C24H31NO6/c1-4-5-6-7-9-18-15(2)17-11-12-20(16(3)22(17)31-24(18)29)30-14-21(26)25-13-8-10-19(25)23(27)28/h11-12,19H,4-10,13-14H2,1-3H3,(H,27,28)/p-1/t19-/m0/s1
InChIKeyDRRLBGGHLHMLTN-IBGZPJMESA-M
XLogP2.65
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one
CID 2030183
methyl 2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4519156
3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171387128
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
potassium (2S)-1-tetradecanoylpyrrolidine-2-carboxylate
CID 177344572
(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate
CID 7002032
(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide
CID 39377744
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
7-but-3-en-2-yloxy-3-hexyl-4,8-dimethylchromen-2-one
CID 44789775

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate (CID 11875871) is (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate is CCCCCCc1c(C)c2ccc(OCC(=O)N3CCC[C@H]3C(=O)[O-])c(C)c2oc1=O.
What is the InChIKey of (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate?
The InChIKey is DRRLBGGHLHMLTN-IBGZPJMESA-M. The full InChI is InChI=1S/C24H31NO6/c1-4-5-6-7-9-18-15(2)17-11-12-20(16(3)22(17)31-24(18)29)30-14-21(26)25-13-8-10-19(25)23(27)28/h11-12,19H,4-10,13-14H2,1-3H3,(H,27,28)/p-1/t19-/m0/s1.
What are the key properties of (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate?
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11875871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).