methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate

C21H26N2O5 — CID 98144150

IUPACmethyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C21H26N2O5/c1-13(18(24)28-2)22-19(25)21-10-14-7-15(11-21)9-20(8-14,12-21)16-3-5-17(6-4-16)23(26)27/h3-6,13-15H,7-12H2,1-2H3,(H,22,25)/t13-,14+,15+,20?,21?/m0/s1
InChIKeyAQKVNZQPPMGCCU-AHQQAOBSSA-N
MW386.45 g/mol
LogP3.11
Rot. Bonds5

About methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate

methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate (PubChem CID 98144150) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
PubChem CID98144150
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C21H26N2O5/c1-13(18(24)28-2)22-19(25)21-10-14-7-15(11-21)9-20(8-14,12-21)16-3-5-17(6-4-16)23(26)27/h3-6,13-15H,7-12H2,1-2H3,(H,22,25)/t13-,14+,15+,20?,21?/m0/s1
InChIKeyAQKVNZQPPMGCCU-AHQQAOBSSA-N
XLogP3.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.11
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

methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 46201205
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421
(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 7232433
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
CID 34835207

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate (CID 98144150) is methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate?
The InChIKey is AQKVNZQPPMGCCU-AHQQAOBSSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(18(24)28-2)22-19(25)21-10-14-7-15(11-21)9-20(8-14,12-21)16-3-5-17(6-4-16)23(26)27/h3-6,13-15H,7-12H2,1-2H3,(H,22,25)/t13-,14+,15+,20?,21?/m0/s1.
What are the key properties of methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate?
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate has a molecular weight of 386.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate is sourced from PubChem (CID 98144150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).