[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

C20H23ClN2O5 — CID 7813523

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClN2O5/c1-11(28-19(25)16-7-15(23(26)27)2-3-17(16)21)18(24)22-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,22,24)/t11-,12?,13?,14?,20?/m1/s1
InChIKeyDKYHMRSKRASURS-JIEKGTPASA-N
MW406.87 g/mol
LogP3.88
Rot. Bonds5

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (PubChem CID 7813523) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
PubChem CID7813523
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClN2O5/c1-11(28-19(25)16-7-15(23(26)27)2-3-17(16)21)18(24)22-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,22,24)/t11-,12?,13?,14?,20?/m1/s1
InChIKeyDKYHMRSKRASURS-JIEKGTPASA-N
XLogP3.88
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7825094
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631286
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 46629733
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486625
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017601
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate (CID 7813523) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is DKYHMRSKRASURS-JIEKGTPASA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-11(28-19(25)16-7-15(23(26)27)2-3-17(16)21)18(24)22-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,22,24)/t11-,12?,13?,14?,20?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 406.87 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7813523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).