tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C26H42N4O5 — CID 176823957

IUPACtert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESC[C@H](CCCO)CNc1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H42N4O5/c1-20(6-5-17-31)19-27-22-18-21(7-8-23(22)30(33)34)28-13-9-26(10-14-28)11-15-29(16-12-26)24(32)35-25(2,3)4/h7-8,18,20,27,31H,5-6,9-17,19H2,1-4H3/t20-/m1/s1
InChIKeyJZYDNBXLNGYHJS-HXUWFJFHSA-N
MW490.65 g/mol
LogP5.03
Rot. Bonds8

About tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 176823957) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID176823957
Molecular FormulaC26H42N4O5
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Nametert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESC[C@H](CCCO)CNc1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H42N4O5/c1-20(6-5-17-31)19-27-22-18-21(7-8-23(22)30(33)34)28-13-9-26(10-14-28)11-15-29(16-12-26)24(32)35-25(2,3)4/h7-8,18,20,27,31H,5-6,9-17,19H2,1-4H3/t20-/m1/s1
InChIKeyJZYDNBXLNGYHJS-HXUWFJFHSA-N
XLogP5.03
TPSA108.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 176653567
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate
CID 122420195
tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate
CID 153426279
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 176823957) is tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is C[C@H](CCCO)CNc1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is JZYDNBXLNGYHJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H42N4O5/c1-20(6-5-17-31)19-27-22-18-21(7-8-23(22)30(33)34)28-13-9-26(10-14-28)11-15-29(16-12-26)24(32)35-25(2,3)4/h7-8,18,20,27,31H,5-6,9-17,19H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 176823957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).