(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C20H25ClN4O5 — CID 58171537

IUPAC(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC1CC(O)(C3)C2)N1CC[C@@H](Nc2ncc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H25ClN4O5/c21-14-5-16(25(28)29)18(22-9-14)23-15-1-2-24(10-15)19(26)30-17-12-3-11-4-13(17)8-20(27,6-11)7-12/h5,9,11-13,15,17,27H,1-4,6-8,10H2,(H,22,23)/t11?,12?,13?,15-,17?,20?/m1/s1
InChIKeySVFNVLWCVBSBKY-LJQCRTTESA-N
MW436.90 g/mol
LogP3.21
Rot. Bonds4

About (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate

(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 58171537) has the molecular formula C20H25ClN4O5 and a molecular weight of 436.90 g/mol. Its IUPAC name is (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID58171537
Molecular FormulaC20H25ClN4O5
Molecular Weight436.90 g/mol
Exact Mass436.15
IUPAC Name(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESO=C(OC1C2CC3CC1CC(O)(C3)C2)N1CC[C@@H](Nc2ncc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H25ClN4O5/c21-14-5-16(25(28)29)18(22-9-14)23-15-1-2-24(10-15)19(26)30-17-12-3-11-4-13(17)8-20(27,6-11)7-12/h5,9,11-13,15,17,27H,1-4,6-8,10H2,(H,22,23)/t11?,12?,13?,15-,17?,20?/m1/s1
InChIKeySVFNVLWCVBSBKY-LJQCRTTESA-N
XLogP3.21
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.21
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 (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[(1S)-5-hydroxy-2-adamantyl] (3R)-3-[(3-amino-5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67479724
(5-hydroxy-2-adamantyl) 3-[[5-chloro-3-(cyclopropylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 76747198
(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 76747223
2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 123329892
(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 58254796
[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 66884371
(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
(5-hydroxy-2-adamantyl) 3-[[5-(dimethylcarbamoyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 76747189
[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66884607
[(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66884994
5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine
CID 99815855
[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid
CID 170347516

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 58171537) is (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is O=C(OC1C2CC3CC1CC(O)(C3)C2)N1CC[C@@H](Nc2ncc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is SVFNVLWCVBSBKY-LJQCRTTESA-N. The full InChI is InChI=1S/C20H25ClN4O5/c21-14-5-16(25(28)29)18(22-9-14)23-15-1-2-24(10-15)19(26)30-17-12-3-11-4-13(17)8-20(27,6-11)7-12/h5,9,11-13,15,17,27H,1-4,6-8,10H2,(H,22,23)/t11?,12?,13?,15-,17?,20?/m1/s1.
What are the key properties of (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 436.90 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).