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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Related Compounds

(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]non-8-enoic acid
CID 138544790
prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
CID 169025068
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
6-[6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoylamino]-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]hexanoic acid
CID 68958422
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
CID 10963587
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
tert-butyl (4R)-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]-5-[[(2S)-1-[[1-[(2-methoxy-2-oxoethyl)carbamoyl]cyclobutyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 87289818

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).