sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate

C15H24NNaO6 — CID 66841781

IUPACsodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)C(=O)O[C@H](C)OC(=O)NCC1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C15H25NO6.Na/c1-9(2)14(19)21-10(3)22-15(20)16-8-11-4-6-12(7-5-11)13(17)18;/h9-12H,4-8H2,1-3H3,(H,16,20)(H,17,18);/q;+1/p-1/t10-,11?,12?;/m0./s1
InChIKeyIPXSAAJZUONPAI-YGKYINHESA-M
MW337.35 g/mol
LogP-2.18
Rot. Bonds6

About sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate

sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 66841781) has the molecular formula C15H24NNaO6 and a molecular weight of 337.35 g/mol. Its IUPAC name is sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID66841781
Molecular FormulaC15H24NNaO6
Molecular Weight337.35 g/mol
Exact Mass337.15
IUPAC Namesodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)C(=O)O[C@H](C)OC(=O)NCC1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C15H25NO6.Na/c1-9(2)14(19)21-10(3)22-15(20)16-8-11-4-6-12(7-5-11)13(17)18;/h9-12H,4-8H2,1-3H3,(H,16,20)(H,17,18);/q;+1/p-1/t10-,11?,12?;/m0./s1
InChIKeyIPXSAAJZUONPAI-YGKYINHESA-M
XLogP-2.18
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(4-formylcyclohexyl)methylcarbamoyloxy]ethyl 2-methylpropanoate
CID 173061112
[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] 2-methylpropanoate
CID 68568734
sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate
CID 69129851
propan-2-yl 4-[(2-methylpropanoylamino)methyl]cyclohexane-1-carboxylate
CID 71263253
propan-2-yl N-[(3-methylcyclopentyl)methyl]carbamate
CID 107412401
4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 174548549
4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 174548547
4-(methoxymethyl)cyclohexane-1-carboxylate
CID 154481896
2-amino-N-(cyclopropylmethyl)propanamide
CID 24690233
propan-2-yl N-[(1-methylpiperidin-4-yl)methyl]carbamate
CID 116655183
calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)
CID 23094355
[1-(cyclohexylmethylcarbamoyloxy)-2-methylpropyl] cyclohexanecarboxylate
CID 68568677

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate (CID 66841781) is sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate is CC(C)C(=O)O[C@H](C)OC(=O)NCC1CCC(C(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is IPXSAAJZUONPAI-YGKYINHESA-M. The full InChI is InChI=1S/C15H25NO6.Na/c1-9(2)14(19)21-10(3)22-15(20)16-8-11-4-6-12(7-5-11)13(17)18;/h9-12H,4-8H2,1-3H3,(H,16,20)(H,17,18);/q;+1/p-1/t10-,11?,12?;/m0./s1.
What are the key properties of sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate?
sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 337.35 g/mol, XLogP of -2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66841781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).