8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate

C30H37NO6 — CID 69298741

IUPAC8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate
SMILESC=CCOC(=O)C(CCCCCC(=O)OC(C)(C)C)N(C(=O)OC)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H37NO6/c1-6-20-36-28(33)25(18-8-7-9-19-26(32)37-30(2,3)4)31(29(34)35-5)27-23-16-12-10-14-21(23)22-15-11-13-17-24(22)27/h6,10-17,25,27H,1,7-9,18-20H2,2-5H3
InChIKeyXPWKFCRYQQXFJQ-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.21
Rot. Bonds11

About 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate

8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate (PubChem CID 69298741) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate
PubChem CID69298741
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate
SMILESC=CCOC(=O)C(CCCCCC(=O)OC(C)(C)C)N(C(=O)OC)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H37NO6/c1-6-20-36-28(33)25(18-8-7-9-19-26(32)37-30(2,3)4)31(29(34)35-5)27-23-16-12-10-14-21(23)22-15-11-13-17-24(22)27/h6,10-17,25,27H,1,7-9,18-20H2,2-5H3
InChIKeyXPWKFCRYQQXFJQ-UHFFFAOYSA-N
XLogP6.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate (CID 69298741) is 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate is C=CCOC(=O)C(CCCCCC(=O)OC(C)(C)C)N(C(=O)OC)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate?
The InChIKey is XPWKFCRYQQXFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO6/c1-6-20-36-28(33)25(18-8-7-9-19-26(32)37-30(2,3)4)31(29(34)35-5)27-23-16-12-10-14-21(23)22-15-11-13-17-24(22)27/h6,10-17,25,27H,1,7-9,18-20H2,2-5H3.
What are the key properties of 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate?
8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate has a molecular weight of 507.63 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-prop-2-enyl 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]octanedioate is sourced from PubChem (CID 69298741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).