9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride

C40H44ClN3O5 — CID 159885017

IUPAC9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride
SMILESCCOCCCC1(CNC(=O)[C@H]2C[C@@H](N)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)c2ccccc2Oc2ccccc21.Cl
InChIInChI=1S/C40H43N3O5.ClH/c1-2-46-21-11-20-40(34-16-7-9-18-36(34)48-37-19-10-8-17-35(37)40)26-42-38(44)27-22-28(41)24-43(23-27)39(45)47-25-33-31-14-5-3-12-29(31)30-13-4-6-15-32(30)33;/h3-10,12-19,27-28,33H,2,11,20-26,41H2,1H3,(H,42,44);1H/t27-,28+;/m0./s1
InChIKeyBPHFNKCCUHMVRO-DUZWKJOOSA-N
MW682.26 g/mol
LogP7.03
Rot. Bonds10

About 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride

9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride (PubChem CID 159885017) has the molecular formula C40H44ClN3O5 and a molecular weight of 682.26 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride
PubChem CID159885017
Molecular FormulaC40H44ClN3O5
Molecular Weight682.26 g/mol
Exact Mass681.30
IUPAC Name9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride
SMILESCCOCCCC1(CNC(=O)[C@H]2C[C@@H](N)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)c2ccccc2Oc2ccccc21.Cl
InChIInChI=1S/C40H43N3O5.ClH/c1-2-46-21-11-20-40(34-16-7-9-18-36(34)48-37-19-10-8-17-35(37)40)26-42-38(44)27-22-28(41)24-43(23-27)39(45)47-25-33-31-14-5-3-12-29(31)30-13-4-6-15-32(30)33;/h3-10,12-19,27-28,33H,2,11,20-26,41H2,1H3,(H,42,44);1H/t27-,28+;/m0./s1
InChIKeyBPHFNKCCUHMVRO-DUZWKJOOSA-N
XLogP7.03
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.26
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 71601476
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-9-oxa-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 167724986
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-3-carboxylic acid
CID 136575884
9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938451
9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate
CID 69064234
9H-fluoren-9-ylmethyl (4aR,7aS)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 178202530
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657
(1R,5R,7S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 10091218

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride (CID 159885017) is 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride is CCOCCCC1(CNC(=O)[C@H]2C[C@@H](N)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)c2ccccc2Oc2ccccc21.Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is BPHFNKCCUHMVRO-DUZWKJOOSA-N. The full InChI is InChI=1S/C40H43N3O5.ClH/c1-2-46-21-11-20-40(34-16-7-9-18-36(34)48-37-19-10-8-17-35(37)40)26-42-38(44)27-22-28(41)24-43(23-27)39(45)47-25-33-31-14-5-3-12-29(31)30-13-4-6-15-32(30)33;/h3-10,12-19,27-28,33H,2,11,20-26,41H2,1H3,(H,42,44);1H/t27-,28+;/m0./s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride?
9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 682.26 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 159885017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).