2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid

C18H29N3O12 — CID 53373324

IUPAC2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCC(OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C18H29N3O12/c1-13(31-16(24)7-5-6-14(33-21(28)29)11-30-20(26)27)32-17(25)19-12-18(10-15(22)23)8-3-2-4-9-18/h13-14H,2-12H2,1H3,(H,19,25)(H,22,23)/t13?,14-/m1/s1
InChIKeyOVOSGERFAYOBLZ-ARLHGKGLSA-N
MW479.44 g/mol
LogP1.98
Rot. Bonds15

About 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 53373324) has the molecular formula C18H29N3O12 and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID53373324
Molecular FormulaC18H29N3O12
Molecular Weight479.44 g/mol
Exact Mass479.18
IUPAC Name2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCC(OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C18H29N3O12/c1-13(31-16(24)7-5-6-14(33-21(28)29)11-30-20(26)27)32-17(25)19-12-18(10-15(22)23)8-3-2-4-9-18/h13-14H,2-12H2,1H3,(H,19,25)(H,22,23)/t13?,14-/m1/s1
InChIKeyOVOSGERFAYOBLZ-ARLHGKGLSA-N
XLogP1.98
TPSA206.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 10132201
2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53371621
2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 90049732
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
CID 160941839
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate
CID 141204995
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10271751
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890
2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
CID 25008986
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid (CID 53373324) is 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid is CC(OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is OVOSGERFAYOBLZ-ARLHGKGLSA-N. The full InChI is InChI=1S/C18H29N3O12/c1-13(31-16(24)7-5-6-14(33-21(28)29)11-30-20(26)27)32-17(25)19-12-18(10-15(22)23)8-3-2-4-9-18/h13-14H,2-12H2,1H3,(H,19,25)(H,22,23)/t13?,14-/m1/s1.
What are the key properties of 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 479.44 g/mol, XLogP of 1.98, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53373324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).