dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate

C34H43NO4 — CID 175559233

IUPACdicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate
SMILESC=CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H43NO4/c1-3-23(2)31(33(36)39-32(24-14-6-4-7-15-24)25-16-8-5-9-17-25)35-34(37)38-22-30-28-20-12-10-18-26(28)27-19-11-13-21-29(27)30/h3,10-13,18-21,23-25,30-32H,1,4-9,14-17,22H2,2H3,(H,35,37)
InChIKeyPFJTYSNOXIQDEN-UHFFFAOYSA-N
MW529.72 g/mol
LogP7.79
Rot. Bonds9

About dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate

dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate (PubChem CID 175559233) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate.

Molecular Properties

Compound Namedicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate
PubChem CID175559233
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Namedicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate
SMILESC=CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H43NO4/c1-3-23(2)31(33(36)39-32(24-14-6-4-7-15-24)25-16-8-5-9-17-25)35-34(37)38-22-30-28-20-12-10-18-26(28)27-19-11-13-21-29(27)30/h3,10-13,18-21,23-25,30-32H,1,4-9,14-17,22H2,2H3,(H,35,37)
InChIKeyPFJTYSNOXIQDEN-UHFFFAOYSA-N
XLogP7.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexylmethyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dihydroxy-3-methylpentanoate
CID 175559236
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
(3S)-3-cyclohexyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7015473
9H-fluoren-9-ylmethyl N-(1-cyclopentyl-2-hydroxyethyl)carbamate
CID 131162320
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034

Frequently Asked Questions

What is the IUPAC name of dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate?
The IUPAC name of dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate (CID 175559233) is dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate.
What is the SMILES notation for dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate?
The canonical SMILES for dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate is C=CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate?
The InChIKey is PFJTYSNOXIQDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO4/c1-3-23(2)31(33(36)39-32(24-14-6-4-7-15-24)25-16-8-5-9-17-25)35-34(37)38-22-30-28-20-12-10-18-26(28)27-19-11-13-21-29(27)30/h3,10-13,18-21,23-25,30-32H,1,4-9,14-17,22H2,2H3,(H,35,37).
What are the key properties of dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate?
dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate has a molecular weight of 529.72 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpent-4-enoate is sourced from PubChem (CID 175559233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).