sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate

C23H24NNaO4 — CID 69129851

IUPACsodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate
SMILESO=C(NCC1CCC(C(=O)[O-])CC1)OCC1c2ccccc2-c2ccccc21.[Na+]
InChIInChI=1S/C23H25NO4.Na/c25-22(26)16-11-9-15(10-12-16)13-24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;/h1-8,15-16,21H,9-14H2,(H,24,27)(H,25,26);/q;+1/p-1
InChIKeyNJCMBXQQWRWHCQ-UHFFFAOYSA-M
MW401.44 g/mol
LogP0.09
Rot. Bonds5

About sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate

sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 69129851) has the molecular formula C23H24NNaO4 and a molecular weight of 401.44 g/mol. Its IUPAC name is sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate
PubChem CID69129851
Molecular FormulaC23H24NNaO4
Molecular Weight401.44 g/mol
Exact Mass401.16
IUPAC Namesodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate
SMILESO=C(NCC1CCC(C(=O)[O-])CC1)OCC1c2ccccc2-c2ccccc21.[Na+]
InChIInChI=1S/C23H25NO4.Na/c25-22(26)16-11-9-15(10-12-16)13-24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;/h1-8,15-16,21H,9-14H2,(H,24,27)(H,25,26);/q;+1/p-1
InChIKeyNJCMBXQQWRWHCQ-UHFFFAOYSA-M
XLogP0.09
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(9-azabicyclo[3.3.1]nonan-3-ylmethyl)carbamate
CID 171951173
3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7005107
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate;hydrochloride
CID 122705893
9H-fluoren-9-ylmethyl N-[[(2R)-piperidin-2-yl]methyl]carbamate
CID 25418234
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]piperidin-1-yl]acetic acid
CID 165476394
9H-fluoren-9-ylmethyl N-(dimethoxyphosphorylmethyl)carbamate
CID 15339929
9H-fluoren-9-ylmethyl N-iodocarbamate
CID 118176347
9H-fluoren-9-ylmethyl N-aminocarbamate;hydrochloride
CID 23080809

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate (CID 69129851) is sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate is O=C(NCC1CCC(C(=O)[O-])CC1)OCC1c2ccccc2-c2ccccc21.[Na+].
What is the InChIKey of sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is NJCMBXQQWRWHCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25NO4.Na/c25-22(26)16-11-9-15(10-12-16)13-24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;/h1-8,15-16,21H,9-14H2,(H,24,27)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate?
sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 69129851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).